PmCu2Sn
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-862900 · Space group: Fm-3m (#225)
Basic Information
Formula
PmCu2Sn
MP-ID
mp-862900
Elements
3
Sites
4
Density
8.6755
g/cm³
Volume
74.80
ų
Cell a
4.7297
Å
Cell b
4.7297
Å
Cell c
4.7297
Å
α Angle
59.99
°
β Angle
59.99
°
γ Angle
59.99
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.03 | 3.8614 | 1.5 | (1,0,0) |
| 26.66 | 3.3442 | 25.3 | (1,1,0) |
| 38.05 | 2.3649 | 100.0 | (2,1,1) |
| 38.06 | 2.3646 | 100.0 | (1,0,-1) |
| 47.06 | 1.9310 | 2.0 | (2,2,2) |
| 47.07 | 1.9307 | 5.9 | (2,0,0) |
| 54.91 | 1.6721 | 34.1 | (2,2,0) |
| 62.05 | 1.4957 | 5.6 | (3,2,1) |
| 62.06 | 1.4955 | 5.6 | (2,1,-1) |
| 68.75 | 1.3654 | 17.1 | (3,3,2) |
| 68.76 | 1.3652 | 34.3 | (3,1,0) |
| 68.76 | 1.3652 | 17.1 | (2,-1,-1) |
| 81.38 | 1.1824 | 10.8 | (4,2,2) |
| 81.39 | 1.1823 | 10.8 | (2,0,-2) |
| 87.50 | 1.1149 | 1.3 | (4,3,3) |
| 87.51 | 1.1147 | 2.6 | (3,3,0) |
| 87.52 | 1.1147 | 2.6 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-0.37142
eV/atom
Energy/atom
-19.36652
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.3665
eV/atom
Volume/atom
18.70
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
2.4820
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.767%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3430
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Cu-based Alloy
Matrix Element
Cu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-862900
Reference Citation
The crystal structure and related material properties of PmCu2Sn were obtained from the Materials Project database (MP-ID: mp-862900, 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_PmCu2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72970305
_cell_length_b 4.72970305
_cell_length_c 4.72970305
_cell_angle_alpha 59.99215097
_cell_angle_beta 59.99215097
_cell_angle_gamma 59.99215097
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmCu2Sn
_chemical_formula_sum 'Pm1 Cu2 Sn1'
_cell_volume 74.80133190
_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
Pm Pm0 1 0.25000265 0.25000265 0.25000265 1.0
Cu Cu1 1 0.50001241 0.50001241 0.50001241 1.0
Cu Cu2 1 0.99998557 0.99998557 0.99998557 1.0
Sn Sn3 1 0.74999937 0.74999937 0.74999937 1.0
