Basic Information
Formula
MnCoSb
MP-ID
mp-1018803
Elements
3
Sites
6
Density
7.9527
g/cm³
Volume
98.40
ų
Cell a
4.0455
Å
Cell b
4.0455
Å
Cell c
6.0125
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.73 | 6.0125 | 11.5 | (0,0,1) |
| 26.56 | 3.3565 | 28.2 | (1,0,1) |
| 29.72 | 3.0062 | 15.8 | (0,0,2) |
| 31.27 | 2.8606 | 31.6 | (1,1,0) |
| 34.73 | 2.5831 | 26.8 | (1,1,1) |
| 37.26 | 2.4130 | 3.7 | (1,0,2) |
| 43.68 | 2.0723 | 100.0 | (1,1,2) |
| 44.81 | 2.0228 | 49.4 | (2,0,0) |
| 45.25 | 2.0042 | 7.2 | (0,0,3) |
| 47.42 | 1.9172 | 2.1 | (2,0,1) |
| 50.84 | 1.7959 | 3.1 | (1,0,3) |
| 52.84 | 1.7325 | 9.0 | (2,1,1) |
| 54.69 | 1.6782 | 11.0 | (2,0,2) |
| 59.65 | 1.5501 | 1.9 | (2,1,2) |
| 61.71 | 1.5031 | 6.9 | (0,0,4) |
| 65.23 | 1.4303 | 15.1 | (2,2,0) |
| 65.57 | 1.4237 | 9.0 | (2,0,3) |
| 66.34 | 1.4090 | 2.4 | (1,0,4) |
| 70.07 | 1.3430 | 2.6 | (2,1,3) |
| 70.81 | 1.3306 | 3.2 | (1,1,4) |
| 71.73 | 1.3158 | 1.9 | (3,0,1) |
| 73.29 | 1.2916 | 4.5 | (2,2,2) |
| 74.11 | 1.2793 | 5.0 | (3,1,0) |
| 76.06 | 1.2513 | 4.8 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.11761
eV/atom
Energy/atom
-6.92576
eV/atom
Energy above Hull
0.0551
eV/atom
Uncorrected Energy
-6.8618
eV/atom
Volume/atom
16.40
ų
c/a Ratio
1.4862
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.3677
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.095200
μB/ų
Elastic Properties
KVRH
86.940
GPa
GVRH
36.492
GPa
Young's Modulus E
96.039
GPa
Poisson Ratio ν
0.316
Pugh Ratio K/G
2.382
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.480
Lame λ
62.612
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
1.9482
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.796%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2076
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
6.549
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-1018803
Reference Citation
The crystal structure and related material properties of MnCoSb were obtained from the Materials Project database (MP-ID: mp-1018803, 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_MnCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04550700
_cell_length_b 4.04550700
_cell_length_c 6.01248800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoSb
_chemical_formula_sum 'Mn2 Co2 Sb2'
_cell_volume 98.40114151
_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 0.50000000 0.00000000 0.25824200 1.0
Mn Mn1 1 0.00000000 0.50000000 0.74175800 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.50000000 0.00000000 0.72228500 1.0
Sb Sb5 1 0.00000000 0.50000000 0.27771500 1.0
