MnCoSi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-10365 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MnCoSi
MP-ID
mp-10365
Elements
3
Sites
6
Density
6.8088
g/cm³
Volume
69.24
ų
Cell a
3.9742
Å
Cell b
3.9742
Å
Cell c
5.0623
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.89 | 3.4417 | 20.7 | (1,0,-1,0) |
| 35.47 | 2.5311 | 26.5 | (0,0,0,2) |
| 44.43 | 2.0391 | 77.6 | (1,0,-1,2) |
| 45.66 | 1.9871 | 100.0 | (2,-1,-1,0) |
| 53.23 | 1.7209 | 2.6 | (2,0,-2,0) |
| 59.11 | 1.5630 | 31.7 | (2,-1,-1,2) |
| 65.60 | 1.4231 | 22.5 | (2,0,-2,2) |
| 72.69 | 1.3008 | 1.1 | (3,-1,-2,0) |
| 75.06 | 1.2656 | 6.8 | (0,0,0,4) |
| 80.94 | 1.1878 | 1.2 | (1,0,-1,4) |
| 83.57 | 1.1570 | 7.4 | (2,1,-3,2) |
| 83.57 | 1.1570 | 14.9 | (3,-1,-2,2) |
| 84.44 | 1.1472 | 9.9 | (3,0,-3,0) |
| 84.44 | 1.1472 | 5.0 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-0.02013
eV/atom
Energy/atom
-7.26038
eV/atom
Energy above Hull
0.4154
eV/atom
Uncorrected Energy
-7.2841
eV/atom
Volume/atom
11.54
ų
c/a Ratio
1.2738
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.3361
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.077060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
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
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.395
Family
Mn-rich Multi-Component
Matrix Element
Mn · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10365
Reference Citation
The crystal structure and related material properties of MnCoSi were obtained from the Materials Project database (MP-ID: mp-10365, 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_MnCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97414566
_cell_length_b 3.97414566
_cell_length_c 5.06228700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999431
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoSi
_chemical_formula_sum 'Mn2 Co2 Si2'
_cell_volume 69.24126301
_cell_formula_units_Z 2
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 0.33333300 0.66666700 0.75000000 1.0
Mn Mn1 1 0.66666700 0.33333300 0.25000000 1.0
Co Co2 1 0.66666700 0.33333300 0.75000000 1.0
Co Co3 1 0.33333300 0.66666700 0.25000000 1.0
Si Si4 1 0.00000000 0.00000000 0.50000000 1.0
Si Si5 1 0.00000000 0.00000000 0.00000000 1.0
