Basic Information
Formula
Mn2CoAs
MP-ID
mp-1017515
Elements
3
Sites
4
Density
8.5506
g/cm³
Volume
47.33
ų
Cell a
4.0603
Å
Cell b
4.0603
Å
Cell c
4.0603
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 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.89 | 3.3152 | 2.0 | (1,1,1) |
| 44.63 | 2.0302 | 100.0 | (2,1,1) |
| 52.88 | 1.7313 | 1.1 | (2,2,1) |
| 64.96 | 1.4355 | 15.1 | (2,2,0) |
| 82.25 | 1.1721 | 29.9 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.07158
eV/atom
Energy/atom
-7.60347
eV/atom
Energy above Hull
0.1284
eV/atom
Uncorrected Energy
-7.6035
eV/atom
Volume/atom
11.83
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
4.0005
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.084520
μB/ų
Elastic Properties
KVRH
199.678
GPa
GVRH
76.451
GPa
Young's Modulus E
203.395
GPa
Poisson Ratio ν
0.330
Pugh Ratio K/G
2.612
Vickers Hardness Est.
5.222
GPa
Ductility
Brittle
Anisotropy
0.381
Lame λ
148.711
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3810
Homogeneous Poisson ν
0.3300
Debye Temperature
495.0
K
Sound Velocity
3,353.0
m/s
Homogeneity
0.3300
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017515
Reference Citation
The crystal structure and related material properties of Mn2CoAs were obtained from the Materials Project database (MP-ID: mp-1017515, 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_Mn2CoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06031745
_cell_length_b 4.06031745
_cell_length_c 4.06031745
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CoAs
_chemical_formula_sum 'Mn2 Co1 As1'
_cell_volume 47.33310228
_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
Mn Mn1 1 0.25000000 0.25000000 0.25000000 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
As As3 1 0.75000000 0.75000000 0.75000000 1.0
