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LiMgAs

Elasticity Data ELA

MP-ID: mp-12558 · Space group: F-43m (#216)

Basic Information

Formula
LiMgAs
MP-ID
mp-12558
Elements
3
Sites
3
Density
3.0225
g/cm³
Volume
58.33
ų
Cell a
4.3531
Å
Cell b
4.3531
Å
Cell c
4.3531
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
25.05 3.5543 33.3 (1,1,1)
25.05 3.5543 100.0 (1,0,0)
29.01 3.0781 22.9 (1,1,0)
41.49 2.1766 31.2 (2,1,1)
41.49 2.1766 62.4 (1,1,2)
49.08 1.8562 5.2 (2,2,1)
49.08 1.8562 36.4 (2,1,2)
49.08 1.8562 20.8 (1,1,-1)
51.42 1.7771 1.5 (2,2,2)
51.42 1.7771 3.1 (2,0,0)
51.42 1.7771 1.5 (0,0,2)
60.12 1.5391 15.3 (2,2,0)
66.17 1.4123 2.1 (2,3,2)
66.17 1.4123 8.4 (3,2,2)
66.17 1.4123 10.4 (2,0,-1)
66.17 1.4123 4.2 (1,0,-2)
68.12 1.3766 2.0 (3,2,1)
68.12 1.3766 4.0 (3,1,2)
68.12 1.3766 2.0 (2,1,-1)
75.68 1.2566 2.5 (3,3,2)
75.68 1.2566 5.1 (3,2,3)
75.68 1.2566 12.7 (3,1,0)
75.68 1.2566 10.1 (2,-1,-1)
81.19 1.1848 2.4 (3,3,3)
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Energy Properties

Formation Energy/atom
-0.89986
eV/atom
Energy/atom
-7.98771
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.9877
eV/atom
Volume/atom
19.44
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.374
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
46.549
GPa
GVRH
36.802
GPa
Young's Modulus E
87.379
GPa
Poisson Ratio ν
0.187
Pugh Ratio K/G
1.265
Vickers Hardness Est.
9.522
GPa
Ductility
Ductile
Anisotropy
0.011
Lame λ
22.014
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0110
Homogeneous Poisson ν
0.1870
Debye Temperature
640.1
K
Sound Velocity
3,847.0
m/s
Homogeneity
0.1870

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12558
Reference Citation

The crystal structure and related material properties of LiMgAs were obtained from the Materials Project database (MP-ID: mp-12558, 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_LiMgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35309725
_cell_length_b   4.35309750
_cell_length_c   4.35309675
_cell_angle_alpha   59.99999045
_cell_angle_beta   59.99998854
_cell_angle_gamma   59.99998980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgAs
_chemical_formula_sum   'Li1 Mg1 As1'
_cell_volume   58.32838933
_cell_formula_units_Z   1
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  -0.00000000  -0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  As  As2  1  0.25000000  0.25000000  0.25000000  1.0
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