Basic Information
Formula
MnCoSe
MP-ID
mp-1008873
Elements
3
Sites
3
Density
7.1877
g/cm³
Volume
44.55
ų
Cell a
3.9791
Å
Cell b
3.9791
Å
Cell c
3.9791
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 |
|---|---|---|---|
| 27.45 | 3.2489 | 31.4 | (1,1,1) |
| 31.80 | 2.8136 | 19.5 | (1,1,0) |
| 45.60 | 1.9896 | 100.0 | (2,1,1) |
| 54.05 | 1.6967 | 13.4 | (2,2,1) |
| 56.66 | 1.6245 | 4.8 | (2,2,2) |
| 66.46 | 1.4068 | 15.2 | (2,2,0) |
| 73.33 | 1.2910 | 5.2 | (3,2,2) |
| 75.57 | 1.2583 | 6.2 | (3,2,1) |
| 84.31 | 1.1487 | 30.7 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.20953
eV/atom
Energy/atom
-6.80664
eV/atom
Energy above Hull
0.1860
eV/atom
Uncorrected Energy
-6.6493
eV/atom
Volume/atom
14.85
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
3.9997
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.089780
μB/ų
Elastic Properties
KVRH
118.385
GPa
GVRH
29.978
GPa
Young's Modulus E
82.934
GPa
Poisson Ratio ν
0.383
Pugh Ratio K/G
3.949
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.018
Lame λ
98.400
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
5.1803
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4160
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.222
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008873
Reference Citation
The crystal structure and related material properties of MnCoSe were obtained from the Materials Project database (MP-ID: mp-1008873, 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_MnCoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97909350
_cell_length_b 3.97909350
_cell_length_c 3.97909350
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoSe
_chemical_formula_sum 'Mn1 Co1 Se1'
_cell_volume 44.54894631
_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
Co Co1 1 0.25000000 0.25000000 0.25000000 1.0
Se Se2 1 0.50000000 0.50000000 0.50000000 1.0
