Basic Information
Formula
Sc2MnSn
MP-ID
mp-999207
Elements
3
Sites
4
Density
5.7039
g/cm³
Volume
76.73
ų
Cell a
4.7697
Å
Cell b
4.7697
Å
Cell c
4.7697
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.83 | 3.8944 | 19.3 | (1,1,1) |
| 26.43 | 3.3727 | 7.3 | (1,1,0) |
| 37.72 | 2.3849 | 100.0 | (2,1,1) |
| 44.55 | 2.0338 | 11.3 | (2,2,1) |
| 46.65 | 1.9472 | 2.4 | (2,2,2) |
| 54.41 | 1.6863 | 16.6 | (2,2,0) |
| 59.76 | 1.5475 | 5.1 | (3,2,2) |
| 61.48 | 1.5083 | 3.5 | (3,2,1) |
| 68.10 | 1.3769 | 33.1 | (3,3,2) |
| 72.86 | 1.2982 | 4.1 | (3,2,0) |
| 80.56 | 1.1924 | 10.3 | (4,2,2) |
| 85.09 | 1.1402 | 4.5 | (4,3,2) |
| 86.59 | 1.1242 | 2.1 | (4,3,3) |
Energy Properties
Formation Energy/atom
-0.22699
eV/atom
Energy/atom
-15.78362
eV/atom
Energy above Hull
0.3131
eV/atom
Uncorrected Energy
-6.6375
eV/atom
Volume/atom
19.18
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
1.0003
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.013040
μB/ų
Elastic Properties
KVRH
72.919
GPa
GVRH
23.849
GPa
Young's Modulus E
64.514
GPa
Poisson Ratio ν
0.353
Pugh Ratio K/G
3.058
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
8.079
Lame λ
57.020
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.5559
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.496%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2450
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.971
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999207
Reference Citation
The crystal structure and related material properties of Sc2MnSn were obtained from the Materials Project database (MP-ID: mp-999207, 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_Sc2MnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76969828
_cell_length_b 4.76969828
_cell_length_c 4.76969828
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2MnSn
_chemical_formula_sum 'Sc2 Mn1 Sn1'
_cell_volume 76.72867972
_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
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.75000000 0.75000000 0.75000000 1.0
