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Mg2TaN3

Elasticity Data ELA

MP-ID: mp-1029442 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mg2TaN3
MP-ID
mp-1029442
Elements
3
Sites
12
Density
5.6859
g/cm³
Volume
158.63
ų
Cell a
5.8738
Å
Cell b
5.9390
Å
Cell c
5.2703
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.37
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.31 5.1242 32.9 (1,-1,0)
17.50 5.0679 67.1 (1,0,0)
24.23 3.6739 100.0 (1,-1,1)
30.09 2.9695 14.7 (1,-2,0)
30.44 2.9366 27.6 (2,-1,0)
34.02 2.6352 32.8 (0,0,2)
34.67 2.5871 31.8 (1,-2,1)
34.98 2.5653 63.1 (2,-1,1)
35.02 2.5621 6.4 (2,-2,0)
35.42 2.5339 11.4 (2,0,0)
38.41 2.3434 8.5 (1,-1,2)
38.51 2.3380 17.7 (1,0,2)
39.09 2.3042 24.4 (2,-2,1)
46.05 1.9710 7.2 (1,-2,2)
46.29 1.9613 13.4 (2,-1,2)
46.75 1.9430 10.8 (2,-3,0)
47.15 1.9275 2.7 (3,-2,0)
47.39 1.9185 1.3 (3,-1,0)
47.39 1.9185 1.3 (2,1,0)
49.63 1.8370 4.9 (2,-2,2)
49.93 1.8265 8.9 (2,0,2)
50.41 1.8103 13.8 (3,-2,1)
50.64 1.8027 12.0 (3,-1,1)
53.66 1.7081 10.5 (3,-3,0)
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Energy Properties

Formation Energy/atom
-1.23232
eV/atom
Energy/atom
-7.92277
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.3418
eV/atom
Volume/atom
13.22
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.103
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
122.385
GPa
GVRH
53.646
GPa
Young's Modulus E
140.421
GPa
Poisson Ratio ν
0.309
Pugh Ratio K/G
2.281
Vickers Hardness Est.
4.829
GPa
Ductility
Brittle
Anisotropy
0.491
Lame λ
86.621
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4910
Homogeneous Poisson ν
0.3090
Debye Temperature
432.4
K
Sound Velocity
3,434.8
m/s
Homogeneity
0.3090

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029442
Reference Citation

The crystal structure and related material properties of Mg2TaN3 were obtained from the Materials Project database (MP-ID: mp-1029442, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Mg2TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87376710
_cell_length_b   5.93900580
_cell_length_c   5.27029013
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.36809616
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaN3
_chemical_formula_sum   'Mg4 Ta2 N6'
_cell_volume   158.62541496
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.33923150  0.33250456  0.48626842  1.0
  Mg  Mg1  1  0.66076850  0.99327407  0.48626842  1.0
  Mg  Mg2  1  0.66076850  0.66749544  0.98626842  1.0
  Mg  Mg3  1  0.33923150  0.00672593  0.98626842  1.0
  Ta  Ta4  1  -0.00000000  0.66855745  0.48498190  1.0
  Ta  Ta5  1  0.00000000  0.33144255  0.98498190  1.0
  N  N6  1  0.31188843  0.33092265  0.88463662  1.0
  N  N7  1  0.68811157  0.01903522  0.88463662  1.0
  N  N8  1  0.68811157  0.66907735  0.38463662  1.0
  N  N9  1  0.31188843  0.98096478  0.38463662  1.0
  N  N10  1  -0.00000000  0.64999693  0.86120804  1.0
  N  N11  1  0.00000000  0.35000307  0.36120804  1.0
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