MnCu4Sn
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1072398 · Space group: F-43m (#216)
Basic Information
Formula
MnCu4Sn
MP-ID
mp-1072398
Elements
3
Sites
6
Density
8.3082
g/cm³
Volume
85.51
ų
Cell a
4.9451
Å
Cell b
4.9451
Å
Cell c
4.9451
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.01 | 4.0377 | 5.5 | (1,1,1) |
| 25.47 | 3.4967 | 6.0 | (1,1,0) |
| 36.33 | 2.4726 | 35.2 | (2,1,1) |
| 42.89 | 2.1086 | 100.0 | (2,2,1) |
| 44.90 | 2.0188 | 32.6 | (2,2,2) |
| 52.33 | 1.7484 | 1.7 | (2,2,0) |
| 57.44 | 1.6044 | 1.7 | (3,2,2) |
| 59.07 | 1.5638 | 2.7 | (3,2,1) |
| 65.37 | 1.4275 | 12.5 | (3,3,2) |
| 69.89 | 1.3459 | 29.7 | (3,3,3) |
| 77.16 | 1.2363 | 23.3 | (4,2,2) |
| 81.41 | 1.1821 | 1.3 | (4,3,2) |
| 82.81 | 1.1656 | 1.6 | (4,3,3) |
| 88.40 | 1.1058 | 5.8 | (4,3,1) |
Energy Properties
Formation Energy/atom
0.05795
eV/atom
Energy/atom
-13.74484
eV/atom
Energy above Hull
0.0580
eV/atom
Uncorrected Energy
-4.8779
eV/atom
Volume/atom
14.25
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
4.7496
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.055540
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
8.0930
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.573%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1367
smaller = more stable mixing
VEC
9.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.108
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.797
Family
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1072398
Reference Citation
The crystal structure and related material properties of MnCu4Sn were obtained from the Materials Project database (MP-ID: mp-1072398, 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_MnCu4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94511875
_cell_length_b 4.94511875
_cell_length_c 4.94511875
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCu4Sn
_chemical_formula_sum 'Mn1 Cu4 Sn1'
_cell_volume 85.50965939
_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 0.25000000 0.25000000 0.25000000 1.0
Cu Cu1 1 0.62450400 0.62450400 0.12648800 1.0
Cu Cu2 1 0.62450400 0.12648800 0.62450400 1.0
Cu Cu3 1 0.12648800 0.62450400 0.62450400 1.0
Cu Cu4 1 0.62450400 0.62450400 0.62450400 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
