Li7TaN4

Elasticity Data ELA

MP-ID: mp-14753 · Space group: Pa-3 (#205)

Materials Project API

Basic Information

Formula

Li7TaN4

MP-ID

mp-14753

Elements

Sites

Density

4.0979

g/cm³

Volume

925.73

Å³

Cell a

9.7460

Cell b

9.7460

Cell c

9.7460

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pa-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Cubic P

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.75	5.6269	25.5	(1,1,1)
20.38	4.3586	100.0	(2,1,0)
22.34	3.9788	76.9	(2,1,1)
30.42	2.9385	18.4	(3,1,1)
31.81	2.8134	4.2	(2,2,2)
33.14	2.7031	25.4	(3,2,0)
34.43	2.6047	49.8	(3,2,1)
36.89	2.4365	17.9	(4,0,0)
40.34	2.2359	9.5	(3,3,1)
42.51	2.1268	27.1	(4,2,1)
43.56	2.0779	15.0	(3,3,2)
48.54	1.8756	5.8	(5,1,1)
50.42	1.8098	25.5	(5,2,0)
51.35	1.7794	14.1	(5,2,1)
53.16	1.7229	31.2	(4,4,0)
55.80	1.6474	5.8	(5,3,1)
57.52	1.6022	5.4	(6,1,0)
58.37	1.5810	16.5	(6,1,1)
62.49	1.4863	2.4	(5,3,3)
64.10	1.4529	13.8	(6,3,0)
64.89	1.4370	9.6	(6,3,1)
66.46	1.4067	5.0	(4,4,4)
68.79	1.3647	3.2	(7,1,1)
70.32	1.3387	10.1	(7,2,0)

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Energy Properties

Formation Energy/atom

-0.97849

eV/atom

Energy/atom

-9.46297

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.4630

eV/atom

Volume/atom

9.64

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

3.340

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

82.815

GPa

G_VRH

64.790

GPa

Young's Modulus E

154.166

GPa

Poisson Ratio ν

0.190

Pugh Ratio K/G

1.278

Vickers Hardness Est.

14.220

GPa

Ductility

Ductile

Anisotropy

0.560

Lame λ

39.622

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.583

Element Family

Alkali-AlkEarth

Solute Fraction

0.417

Interstitial Fraction

0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5600

Homogeneous Poisson ν

0.1900

Debye Temperature

613.2

Sound Velocity

4,384.9

m/s

Homogeneity

0.1900

Related Tasks

Related computation task IDs (3)

aaabousn aaaclqqz aaagajgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-14753

Reference Citation

The crystal structure and related material properties of Li7TaN4 were obtained from the Materials Project database (MP-ID: mp-14753, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li7TaN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74603171
_cell_length_b   9.74603171
_cell_length_c   9.74603171
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7TaN4
_chemical_formula_sum   'Li56 Ta8 N32'
_cell_volume   925.72812884
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.86816819  0.35996479  0.38394173  1.0
  Li  Li1  1  0.36816819  0.14003521  0.61605827  1.0
  Li  Li2  1  0.13183181  0.85996479  0.11605827  1.0
  Li  Li3  1  0.14003521  0.61605827  0.36816819  1.0
  Li  Li4  1  0.11605827  0.13183181  0.85996479  1.0
  Li  Li5  1  0.61605827  0.36816819  0.14003521  1.0
  Li  Li6  1  0.35996479  0.38394173  0.86816819  1.0
  Li  Li7  1  0.38394173  0.86816819  0.35996479  1.0
  Li  Li8  1  0.85996479  0.11605827  0.13183181  1.0
  Li  Li9  1  0.64003521  0.88394173  0.63183181  1.0
  Li  Li10  1  0.88394173  0.63183181  0.64003521  1.0
  Li  Li11  1  0.63183181  0.64003521  0.88394173  1.0
  Li  Li12  1  0.13183181  0.64003521  0.61605827  1.0
  Li  Li13  1  0.63183181  0.85996479  0.38394173  1.0
  Li  Li14  1  0.86816819  0.14003521  0.88394173  1.0
  Li  Li15  1  0.85996479  0.38394173  0.63183181  1.0
  Li  Li16  1  0.88394173  0.86816819  0.14003521  1.0
  Li  Li17  1  0.38394173  0.63183181  0.85996479  1.0
  Li  Li18  1  0.64003521  0.61605827  0.13183181  1.0
  Li  Li19  1  0.61605827  0.13183181  0.64003521  1.0
  Li  Li20  1  0.14003521  0.88394173  0.86816819  1.0
  Li  Li21  1  0.35996479  0.11605827  0.36816819  1.0
  Li  Li22  1  0.11605827  0.36816819  0.35996479  1.0
  Li  Li23  1  0.86728730  0.62029484  0.09896717  1.0
  Li  Li24  1  0.36816819  0.35996479  0.11605827  1.0
  Li  Li25  1  0.12029484  0.09896717  0.63271270  1.0
  Li  Li26  1  0.37970516  0.90103283  0.13271270  1.0
  Li  Li27  1  0.09896717  0.63271270  0.12029484  1.0
  Li  Li28  1  0.13271270  0.37970516  0.90103283  1.0
  Li  Li29  1  0.63271270  0.12029484  0.09896717  1.0
  Li  Li30  1  0.40103283  0.36728730  0.62029484  1.0
  Li  Li31  1  0.36728730  0.62029484  0.40103283  1.0
  Li  Li32  1  0.90103283  0.13271270  0.37970516  1.0
  Li  Li33  1  0.59896717  0.86728730  0.87970516  1.0
  Li  Li34  1  0.86728730  0.87970516  0.59896717  1.0
  Li  Li35  1  0.87970516  0.59896717  0.86728730  1.0
  Li  Li36  1  0.37970516  0.59896717  0.63271270  1.0
  Li  Li37  1  0.87970516  0.90103283  0.36728730  1.0
  Li  Li38  1  0.62029484  0.09896717  0.86728730  1.0
  Li  Li39  1  0.90103283  0.36728730  0.87970516  1.0
  Li  Li40  1  0.36815859  0.36815859  0.36815859  1.0
  Li  Li41  1  0.13184141  0.63184141  0.86815859  1.0
  Li  Li42  1  0.86815859  0.13184141  0.63184141  1.0
  Li  Li43  1  0.63184141  0.86815859  0.13184141  1.0
  Li  Li44  1  0.63184141  0.63184141  0.63184141  1.0
  Li  Li45  1  0.86815859  0.36815859  0.13184141  1.0
  Li  Li46  1  0.13184141  0.86815859  0.36815859  1.0
  Li  Li47  1  0.36815859  0.13184141  0.86815859  1.0
  Li  Li48  1  0.12029484  0.40103283  0.13271270  1.0
  Li  Li49  1  0.13271270  0.12029484  0.40103283  1.0
  Li  Li50  1  0.40103283  0.13271270  0.12029484  1.0
  Li  Li51  1  0.09896717  0.86728730  0.62029484  1.0
  Li  Li52  1  0.63271270  0.37970516  0.59896717  1.0
  Li  Li53  1  0.59896717  0.63271270  0.37970516  1.0
  Li  Li54  1  0.36728730  0.87970516  0.90103283  1.0
  Li  Li55  1  0.62029484  0.40103283  0.36728730  1.0
  Ta  Ta56  1  0.12755536  0.37244464  0.62755536  1.0
  Ta  Ta57  1  0.37244464  0.62755536  0.12755536  1.0
  Ta  Ta58  1  0.62755536  0.12755536  0.37244464  1.0
  Ta  Ta59  1  0.87244464  0.87244464  0.87244464  1.0
  Ta  Ta60  1  0.87244464  0.62755536  0.37244464  1.0
  Ta  Ta61  1  0.62755536  0.37244464  0.87244464  1.0
  Ta  Ta62  1  0.37244464  0.87244464  0.62755536  1.0
  Ta  Ta63  1  0.12755536  0.12755536  0.12755536  1.0
  N  N64  1  0.00979331  0.24471602  0.01373053  1.0
  N  N65  1  0.50979331  0.25528398  0.98626947  1.0
  N  N66  1  0.99020669  0.74471602  0.48626947  1.0
  N  N67  1  0.25528398  0.98626947  0.50979331  1.0
  N  N68  1  0.48626947  0.99020669  0.74471602  1.0
  N  N69  1  0.98626947  0.50979331  0.25528398  1.0
  N  N70  1  0.24471602  0.01373053  0.00979331  1.0
  N  N71  1  0.01373053  0.00979331  0.24471602  1.0
  N  N72  1  0.74471602  0.48626947  0.99020669  1.0
  N  N73  1  0.75528398  0.51373053  0.49020669  1.0
  N  N74  1  0.51373053  0.49020669  0.75528398  1.0
  N  N75  1  0.49020669  0.75528398  0.51373053  1.0
  N  N76  1  0.99020669  0.75528398  0.98626947  1.0
  N  N77  1  0.49020669  0.74471602  0.01373053  1.0
  N  N78  1  0.00979331  0.25528398  0.51373053  1.0
  N  N79  1  0.74471602  0.01373053  0.49020669  1.0
  N  N80  1  0.51373053  0.00979331  0.25528398  1.0
  N  N81  1  0.01373053  0.49020669  0.74471602  1.0
  N  N82  1  0.75528398  0.98626947  0.99020669  1.0
  N  N83  1  0.98626947  0.99020669  0.75528398  1.0
  N  N84  1  0.25528398  0.51373053  0.00979331  1.0
  N  N85  1  0.24471602  0.48626947  0.50979331  1.0
  N  N86  1  0.48626947  0.50979331  0.24471602  1.0
  N  N87  1  0.50979331  0.24471602  0.48626947  1.0
  N  N88  1  0.24276584  0.25723416  0.74276584  1.0
  N  N89  1  0.25723416  0.74276584  0.24276584  1.0
  N  N90  1  0.74276584  0.24276584  0.25723416  1.0
  N  N91  1  0.75723416  0.75723416  0.75723416  1.0
  N  N92  1  0.75723416  0.74276584  0.25723416  1.0
  N  N93  1  0.74276584  0.25723416  0.75723416  1.0
  N  N94  1  0.25723416  0.75723416  0.74276584  1.0
  N  N95  1  0.24276584  0.24276584  0.24276584  1.0

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