Basic Information
Formula
MnAs
MP-ID
mp-1009131
Elements
2
Sites
2
Density
4.6869
g/cm³
Volume
46.01
ų
Cell a
4.0221
Å
Cell b
4.0221
Å
Cell c
4.0221
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
cF
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.15 | 3.2840 | 100.0 | (1,1,1) |
| 31.46 | 2.8440 | 2.4 | (1,1,0) |
| 45.08 | 2.0110 | 70.7 | (2,1,1) |
| 53.42 | 1.7150 | 43.1 | (2,2,1) |
| 65.66 | 1.4220 | 10.9 | (2,2,0) |
| 72.42 | 1.3049 | 16.8 | (3,2,2) |
| 74.62 | 1.2719 | 1.2 | (3,2,1) |
| 83.21 | 1.1611 | 22.1 | (3,3,2) |
| 89.54 | 1.0947 | 13.1 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.18002
eV/atom
Energy/atom
-6.73605
eV/atom
Energy above Hull
0.4451
eV/atom
Uncorrected Energy
-6.7360
eV/atom
Volume/atom
23.00
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.8505
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.083690
μB/ų
Elastic Properties
KVRH
33.641
GPa
GVRH
3.869
GPa
Young's Modulus E
11.178
GPa
Poisson Ratio ν
0.445
Pugh Ratio K/G
8.695
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.203
Lame λ
31.062
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Binary Alloy
Matrix Element
Mn · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009131
Reference Citation
The crystal structure and related material properties of MnAs were obtained from the Materials Project database (MP-ID: mp-1009131, 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_MnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02208701
_cell_length_b 4.02208701
_cell_length_c 4.02208701
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAs
_chemical_formula_sum 'Mn1 As1'
_cell_volume 46.00863905
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
As As1 1 0.25000000 0.25000000 0.25000000 1.0
