Li3YN2

Elasticity Data ELA

MP-ID: mp-1029592 · Space group: Ia-3 (#206)

Materials Project API

Basic Information

Formula

Li3YN2

MP-ID

mp-1029592

Elements

Sites

Density

3.1399

g/cm³

Volume

582.76

Å³

Cell a

9.1139

Cell b

9.1139

Cell c

9.1139

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Cubic I

Stability

Yes

Packing Fraction

0.6800

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
20.67	4.2963	100.0	(1,1,0)
29.40	3.0380	6.5	(1,1,1)
31.82	2.8126	79.7	(2,1,0)
34.08	2.6310	23.1	(2,2,-2)
40.19	2.2437	23.8	(2,1,1)
47.31	1.9214	19.5	(3,2,-1)
48.96	1.8604	43.6	(4,0,0)
53.69	1.7072	22.9	(3,2,0)
58.15	1.5865	1.7	(3,3,-1)
59.58	1.5517	13.1	(4,2,-1)
61.00	1.5190	5.7	(2,2,2)
65.14	1.4321	19.8	(4,1,1)
70.45	1.3365	15.6	(5,1,0)
71.75	1.3155	5.7	(4,4,-4)
75.60	1.2578	5.7	(4,2,1)
80.63	1.1916	4.9	(5,2,0)
81.87	1.1766	6.8	(6,2,-2)
85.58	1.1348	10.5	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.92345

eV/atom

Energy/atom

-5.74218

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.6219

eV/atom

Volume/atom

12.14

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

2.080

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

80.904

GPa

G_VRH

44.751

GPa

Young's Modulus E

113.353

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.808

Vickers Hardness Est.

6.244

GPa

Ductility

Brittle

Anisotropy

0.614

Lame λ

51.070

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6140

Homogeneous Poisson ν

0.2660

Debye Temperature

543.8

Sound Velocity

4,199.4

m/s

Homogeneity

0.2660

Related Tasks

Related computation task IDs (4)

aaacgpdk aaaclrpj aaadrngh aaaedrbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029592

Reference Citation

The crystal structure and related material properties of Li3YN2 were obtained from the Materials Project database (MP-ID: mp-1029592, 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_Li3YN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11388334
_cell_length_b   9.11388334
_cell_length_c   9.11388334
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3YN2
_chemical_formula_sum   'Li24 Y8 N16'
_cell_volume   582.75834992
_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  0.55963200  0.50823900  0.27082000  1.0
  Li  Li1  1  0.76258100  0.99176100  0.55139300  1.0
  Li  Li2  1  0.73741900  0.28881200  0.22918000  1.0
  Li  Li3  1  0.94036800  0.21118800  0.94860700  1.0
  Li  Li4  1  0.55139300  0.76258100  0.99176100  1.0
  Li  Li5  1  0.27082000  0.55963200  0.50823900  1.0
  Li  Li6  1  0.94860700  0.94036800  0.21118800  1.0
  Li  Li7  1  0.22918000  0.73741900  0.28881200  1.0
  Li  Li8  1  0.28881200  0.22918000  0.73741900  1.0
  Li  Li9  1  0.21118800  0.94860700  0.94036800  1.0
  Li  Li10  1  0.50823900  0.27082000  0.55963200  1.0
  Li  Li11  1  0.99176100  0.55139300  0.76258100  1.0
  Li  Li12  1  0.44036800  0.49176100  0.72918000  1.0
  Li  Li13  1  0.23741900  0.00823900  0.44860700  1.0
  Li  Li14  1  0.26258100  0.71118800  0.77082000  1.0
  Li  Li15  1  0.05963200  0.78881200  0.05139300  1.0
  Li  Li16  1  0.44860700  0.23741900  0.00823900  1.0
  Li  Li17  1  0.72918000  0.44036800  0.49176100  1.0
  Li  Li18  1  0.05139300  0.05963200  0.78881200  1.0
  Li  Li19  1  0.77082000  0.26258100  0.71118800  1.0
  Li  Li20  1  0.71118800  0.77082000  0.26258100  1.0
  Li  Li21  1  0.78881200  0.05139300  0.05963200  1.0
  Li  Li22  1  0.49176100  0.72918000  0.44036800  1.0
  Li  Li23  1  0.00823900  0.44860700  0.23741900  1.0
  Y  Y24  1  0.25147300  0.25147300  0.25147300  1.0
  Y  Y25  1  0.00000000  0.24852700  0.50000000  1.0
  Y  Y26  1  0.50000000  0.00000000  0.24852700  1.0
  Y  Y27  1  0.24852700  0.50000000  0.00000000  1.0
  Y  Y28  1  0.74852700  0.74852700  0.74852700  1.0
  Y  Y29  1  0.00000000  0.75147300  0.50000000  1.0
  Y  Y30  1  0.50000000  0.00000000  0.75147300  1.0
  Y  Y31  1  0.75147300  0.50000000  0.00000000  1.0
  N  N32  1  0.00000000  0.00000000  0.00000000  1.0
  N  N33  1  0.00000000  0.50000000  0.50000000  1.0
  N  N34  1  0.50000000  0.00000000  0.50000000  1.0
  N  N35  1  0.50000000  0.50000000  0.00000000  1.0
  N  N36  1  0.25220700  0.25000000  0.50220700  1.0
  N  N37  1  0.24779300  0.75000000  0.99779300  1.0
  N  N38  1  0.50220700  0.25220700  0.25000000  1.0
  N  N39  1  0.99779300  0.24779300  0.75000000  1.0
  N  N40  1  0.75000000  0.99779300  0.24779300  1.0
  N  N41  1  0.25000000  0.50220700  0.25220700  1.0
  N  N42  1  0.74779300  0.75000000  0.49779300  1.0
  N  N43  1  0.75220700  0.25000000  0.00220700  1.0
  N  N44  1  0.49779300  0.74779300  0.75000000  1.0
  N  N45  1  0.00220700  0.75220700  0.25000000  1.0
  N  N46  1  0.25000000  0.00220700  0.75220700  1.0
  N  N47  1  0.75000000  0.49779300  0.74779300  1.0

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