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MgGeAs2

Elasticity Data ELA

MP-ID: mp-1016200 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula
MgGeAs2
MP-ID
mp-1016200
Elements
3
Sites
8
Density
4.1563
g/cm³
Volume
197.19
ų
Cell a
5.9590
Å
Cell b
5.9590
Å
Cell c
6.9709
Å
α Angle
115.30
°
β Angle
115.30
°
γ Angle
90.00
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.88 5.2510 19.0 (1,0,0)
26.55 3.3567 100.0 (1,1,0)
28.38 3.1447 1.3 (1,0,1)
29.99 2.9795 2.7 (2,0,-1)
32.24 2.7766 1.3 (0,0,2)
34.61 2.5914 3.2 (2,1,-1)
41.76 2.1629 4.9 (2,1,0)
42.93 2.1068 24.8 (2,-2,0)
44.61 2.0313 22.8 (2,0,1)
44.61 2.0313 22.8 (2,0,-3)
51.19 1.7845 22.4 (3,1,-1)
51.19 1.7845 7.5 (3,1,-3)
52.26 1.7503 1.1 (3,0,0)
52.26 1.7503 1.1 (3,0,-3)
53.72 1.7063 1.7 (2,-1,2)
54.12 1.6948 10.1 (1,1,2)
54.12 1.6948 3.4 (1,1,-4)
56.27 1.6347 3.9 (3,2,-2)
62.33 1.4898 7.5 (4,0,-2)
62.75 1.4807 1.3 (3,0,1)
65.08 1.4332 2.0 (4,1,-2)
67.46 1.3883 3.3 (0,0,4)
68.97 1.3617 4.2 (3,3,-2)
68.97 1.3617 1.4 (3,3,-4)
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Energy Properties

Formation Energy/atom
-0.35694
eV/atom
Energy/atom
-12.22103
eV/atom
Energy above Hull
0.0069
eV/atom
Uncorrected Energy
-12.2210
eV/atom
Volume/atom
24.65
ų
c/a Ratio
1.1698

Electronic Properties

Metallic
Non-metal
Band Gap
0.554
eV
Direct Gap
Yes
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
52.437
GPa
GVRH
25.811
GPa
Young's Modulus E
66.519
GPa
Poisson Ratio ν
0.289
Pugh Ratio K/G
2.032
Vickers Hardness Est.
2.845
GPa
Ductility
Brittle
Anisotropy
0.788
Lame λ
35.230
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7880
Homogeneous Poisson ν
0.2890
Debye Temperature
388.1
K
Sound Velocity
2,779.5
m/s
Homogeneity
0.2890

Related Tasks

Related computation task IDs (3)
aaacfvgw aaaelrsr aaaeztvw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1016200
Reference Citation

The crystal structure and related material properties of MgGeAs2 were obtained from the Materials Project database (MP-ID: mp-1016200, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_MgGeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95900319
_cell_length_b   5.95900319
_cell_length_c   6.97088248
_cell_angle_alpha   115.30399706
_cell_angle_beta   115.30399706
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGeAs2
_chemical_formula_sum   'Mg2 Ge2 As4'
_cell_volume   197.19359078
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.25000000  0.75000000  0.50000000  1.0
  Ge  Ge2  1  0.75000000  0.25000000  0.50000000  1.0
  Ge  Ge3  1  0.50000000  0.50000000  0.00000000  1.0
  As  As4  1  0.12500000  0.60010317  0.75000000  1.0
  As  As5  1  0.85010317  0.87500000  0.25000000  1.0
  As  As6  1  0.62500000  0.14989683  0.75000000  1.0
  As  As7  1  0.39989683  0.37500000  0.25000000  1.0
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