Mg5As
Traditional Materials TRAMP-ID: mp-973307 · Space group: Cm (#8)
Basic Information
Formula
Mg5As
MP-ID
mp-973307
Elements
2
Sites
6
Density
2.4987
g/cm³
Volume
130.55
ų
Cell a
6.0420
Å
Cell b
6.0420
Å
Cell c
7.4279
Å
α Angle
73.95
°
β Angle
73.95
°
γ Angle
30.17
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.44 | 7.1168 | 71.4 | (0,0,1) |
| 15.86 | 5.5895 | 37.7 | (1,1,0) |
| 17.14 | 5.1740 | 29.2 | (1,1,1) |
| 22.87 | 3.8881 | 15.9 | (1,1,-1) |
| 25.02 | 3.5584 | 10.0 | (0,0,2) |
| 25.54 | 3.4881 | 11.7 | (1,1,2) |
| 29.51 | 3.0270 | 13.4 | (1,0,0) |
| 30.84 | 2.8991 | 4.3 | (2,2,1) |
| 31.20 | 2.8667 | 8.4 | (1,0,1) |
| 32.02 | 2.7948 | 5.7 | (2,2,0) |
| 33.04 | 2.7108 | 44.9 | (1,0,-1) |
| 33.50 | 2.6748 | 31.9 | (1,1,-2) |
| 34.67 | 2.5870 | 74.0 | (2,2,2) |
| 36.67 | 2.4506 | 3.5 | (1,1,3) |
| 37.21 | 2.4161 | 14.4 | (2,1,1) |
| 37.42 | 2.4032 | 100.0 | (2,1,0) |
| 37.49 | 2.3993 | 99.4 | (1,0,2) |
| 37.80 | 2.3798 | 39.4 | (2,2,-1) |
| 37.93 | 2.3723 | 38.7 | (0,0,3) |
| 40.60 | 2.2222 | 8.4 | (1,0,-2) |
| 41.27 | 2.1877 | 8.7 | (2,1,2) |
| 41.84 | 2.1592 | 8.4 | (2,1,-1) |
| 42.33 | 2.1352 | 6.1 | (2,2,3) |
| 45.62 | 1.9885 | 3.3 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.10512
eV/atom
Energy/atom
-6.03080
eV/atom
Energy above Hull
0.2230
eV/atom
Uncorrected Energy
-2.1479
eV/atom
Volume/atom
21.76
ų
c/a Ratio
1.2294
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0190
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.649
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973307
Reference Citation
The crystal structure and related material properties of Mg5As were obtained from the Materials Project database (MP-ID: mp-973307, 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_Mg5As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04194947
_cell_length_b 6.04194947
_cell_length_c 7.42785231
_cell_angle_alpha 73.94925599
_cell_angle_beta 73.94925599
_cell_angle_gamma 30.16589743
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5As
_chemical_formula_sum 'Mg5 As1'
_cell_volume 130.55092392
_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 0.28819700 0.28819700 0.93846600 1.0
Mg Mg1 1 0.66742500 0.66742500 0.67545200 1.0
Mg Mg2 1 0.95203300 0.95203300 0.58215300 1.0
Mg Mg3 1 0.31447100 0.31447100 0.33083000 1.0
Mg Mg4 1 0.00433300 0.00433300 0.02112100 1.0
As As5 1 0.60687800 0.60687800 0.28531100 1.0
