Basic Information
Formula
MnCoSi
MP-ID
mp-961696
Elements
3
Sites
3
Density
6.0435
g/cm³
Volume
39.00
ų
Cell a
3.8067
Å
Cell b
3.8067
Å
Cell c
3.8067
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.72 | 3.1081 | 62.4 | (1,1,1) |
| 33.29 | 2.6917 | 3.5 | (1,1,0) |
| 47.79 | 1.9033 | 100.0 | (2,1,1) |
| 56.71 | 1.6232 | 24.5 | (2,2,1) |
| 69.89 | 1.3459 | 14.7 | (2,2,0) |
| 77.25 | 1.2350 | 8.9 | (3,2,2) |
| 79.65 | 1.2038 | 1.0 | (3,2,1) |
| 89.10 | 1.0989 | 30.3 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.17797
eV/atom
Energy/atom
-7.41822
eV/atom
Energy above Hull
0.2575
eV/atom
Uncorrected Energy
-7.4419
eV/atom
Volume/atom
13.00
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
2.0038
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.051370
μB/ų
Elastic Properties
KVRH
181.264
GPa
GVRH
72.168
GPa
Young's Modulus E
191.138
GPa
Poisson Ratio ν
0.324
Pugh Ratio K/G
2.512
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.149
Lame λ
133.152
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
0.333
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
0.4543
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.513%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1605
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.333
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961696
Reference Citation
The crystal structure and related material properties of MnCoSi were obtained from the Materials Project database (MP-ID: mp-961696, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_MnCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80666127
_cell_length_b 3.80666127
_cell_length_c 3.80666127
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoSi
_chemical_formula_sum 'Mn1 Co1 Si1'
_cell_volume 39.00476842
_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 0.75000000 0.75000000 0.75000000 1.0
Si Si2 1 0.50000000 0.50000000 0.50000000 1.0
