MgAs
Traditional Materials TRAMP-ID: mp-973740 · Space group: P-6m2 (#187)
Basic Information
Formula
MgAs
MP-ID
mp-973740
Elements
2
Sites
2
Density
3.7769
g/cm³
Volume
43.63
ų
Cell a
4.1235
Å
Cell b
4.1235
Å
Cell c
2.9627
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.93 | 3.5711 | 30.8 | (1,-1,0,0) |
| 24.93 | 3.5711 | 61.5 | (1,0,-1,0) |
| 30.17 | 2.9627 | 10.7 | (0,0,0,1) |
| 39.52 | 2.2801 | 100.0 | (1,0,-1,1) |
| 43.91 | 2.0618 | 45.3 | (2,-1,-1,0) |
| 51.16 | 1.7855 | 4.2 | (2,-2,0,0) |
| 51.16 | 1.7855 | 8.4 | (2,0,-2,0) |
| 54.20 | 1.6923 | 12.3 | (2,-1,-1,1) |
| 60.54 | 1.5293 | 9.3 | (2,-2,0,1) |
| 60.54 | 1.5293 | 18.5 | (2,0,-2,1) |
| 62.72 | 1.4813 | 5.1 | (0,0,0,2) |
| 68.59 | 1.3683 | 10.4 | (1,0,-1,2) |
| 69.66 | 1.3497 | 9.9 | (3,-1,-2,0) |
| 77.75 | 1.2283 | 17.6 | (3,-1,-2,1) |
| 77.75 | 1.2283 | 8.8 | (2,1,-3,1) |
| 79.71 | 1.2030 | 15.1 | (2,-1,-1,2) |
| 80.73 | 1.1904 | 2.4 | (3,-3,0,0) |
| 80.73 | 1.1904 | 4.9 | (3,0,-3,0) |
| 85.10 | 1.1401 | 5.9 | (2,0,-2,2) |
| 88.53 | 1.1045 | 3.3 | (3,0,-3,1) |
Energy Properties
Formation Energy/atom
-0.51692
eV/atom
Energy/atom
-9.95534
eV/atom
Energy above Hull
0.1500
eV/atom
Uncorrected Energy
-3.5057
eV/atom
Volume/atom
21.81
ų
c/a Ratio
0.7185
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.609
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973740
Reference Citation
The crystal structure and related material properties of MgAs were obtained from the Materials Project database (MP-ID: mp-973740, 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_MgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12350021
_cell_length_b 4.12350021
_cell_length_c 2.96264700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000344
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAs
_chemical_formula_sum 'Mg1 As1'
_cell_volume 43.62571601
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
As As1 1 0.66666700 0.33333300 0.50000000 1.0
