MgSiAs2
弹性数据 ELAMP-ID: mp-1016197 · Space group: I-42d (#122)
Basic Information
Formula
MgSiAs2
MP-ID
mp-1016197
Elements
3
Sites
8
Density
3.5909
g/cm³
Volume
187.04
ų
Cell a
5.9123
Å
Cell b
5.9123
Å
Cell c
6.7903
Å
α Angle
115.81
°
β Angle
115.81
°
γ Angle
90.00
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.13 | 5.1750 | 4.9 | (1,0,-1) |
| 27.07 | 3.2943 | 100.0 | (1,1,-2) |
| 30.23 | 2.9562 | 12.3 | (2,0,-1) |
| 33.50 | 2.6754 | 5.5 | (0,0,2) |
| 34.96 | 2.5669 | 5.5 | (2,1,-2) |
| 42.56 | 2.1242 | 3.4 | (2,1,-3) |
| 43.28 | 2.0903 | 19.9 | (2,2,-2) |
| 45.74 | 1.9836 | 36.7 | (2,0,-3) |
| 46.88 | 1.9382 | 1.9 | (3,0,-2) |
| 51.80 | 1.7650 | 26.6 | (3,1,-3) |
| 53.09 | 1.7250 | 1.5 | (3,0,-3) |
| 55.22 | 1.6636 | 1.6 | (2,1,-4) |
| 55.81 | 1.6472 | 3.7 | (2,2,-4) |
| 56.06 | 1.6405 | 12.6 | (1,1,-4) |
| 56.80 | 1.6209 | 3.5 | (3,2,-3) |
| 62.32 | 1.4899 | 2.4 | (3,2,-4) |
| 62.88 | 1.4781 | 5.5 | (4,0,-2) |
| 65.70 | 1.4212 | 2.5 | (4,1,-3) |
| 69.73 | 1.3486 | 4.4 | (3,3,-4) |
| 70.38 | 1.3377 | 2.7 | (0,0,4) |
| 70.82 | 1.3305 | 1.9 | (4,1,-4) |
| 72.63 | 1.3017 | 1.5 | (3,2,-5) |
| 73.15 | 1.2938 | 1.1 | (4,0,-4) |
| 73.36 | 1.2905 | 9.3 | (3,1,-5) |
Energy Properties
Formation Energy/atom
-0.29733
eV/atom
Energy/atom
-4.39634
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.0059
eV/atom
Volume/atom
23.38
ų
c/a Ratio
1.1485
Electronic Properties
Metallic
Non-metal
Band Gap
1.303
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
57.986
GPa
GVRH
28.695
GPa
Young's Modulus E
73.896
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.021
Vickers Hardness Est.
3.257
GPa
Ductility
Brittle
Anisotropy
1.022
Lame λ
38.856
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.250
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0220
Homogeneous Poisson ν
0.2880
Debye Temperature
514.7
K
Sound Velocity
3,152.6
m/s
Homogeneity
0.2880
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016197
Reference Citation
The crystal structure and related material properties of MgSiAs2 were obtained from the Materials Project database (MP-ID: mp-1016197, 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
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Raw CIF Data
# generated using pymatgen
data_MgSiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91231198
_cell_length_b 5.91231198
_cell_length_c 6.79028012
_cell_angle_alpha 115.80763769
_cell_angle_beta 115.80763769
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSiAs2
_chemical_formula_sum 'Mg2 Si2 As4'
_cell_volume 187.03667896
_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 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.50000000 1.0
Si Si2 1 -0.00000000 -0.00000000 -0.00000000 1.0
Si Si3 1 0.25000000 0.75000000 0.50000000 1.0
As As4 1 0.12500000 0.66122743 0.75000000 1.0
As As5 1 0.33877257 0.37500000 0.25000000 1.0
As As6 1 0.91122743 0.87500000 0.25000000 1.0
As As7 1 0.62500000 0.08877257 0.75000000 1.0
