Basic Information
Formula
InCuPt2
MP-ID
mp-639659
Elements
3
Sites
4
Density
15.2537
g/cm³
Volume
61.89
ų
Cell a
3.7769
Å
Cell b
4.0481
Å
Cell c
4.0481
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.96 | 4.0481 | 1.6 | (0,1,0) |
| 23.56 | 3.7769 | 11.0 | (1,0,0) |
| 31.25 | 2.8624 | 11.0 | (0,1,1) |
| 32.42 | 2.7616 | 1.2 | (1,1,0) |
| 39.50 | 2.2813 | 100.0 | (1,1,1) |
| 44.78 | 2.0240 | 35.0 | (0,2,0) |
| 48.19 | 1.8884 | 14.1 | (2,0,0) |
| 51.21 | 1.7840 | 6.0 | (1,2,0) |
| 58.56 | 1.5763 | 4.1 | (2,1,1) |
| 65.18 | 1.4312 | 11.3 | (0,2,2) |
| 67.88 | 1.3808 | 20.1 | (2,2,0) |
| 70.34 | 1.3383 | 2.5 | (1,2,2) |
| 74.06 | 1.2801 | 2.2 | (0,3,1) |
| 78.97 | 1.2124 | 26.3 | (1,3,1) |
| 83.97 | 1.1524 | 11.4 | (3,1,1) |
| 85.04 | 1.1406 | 11.1 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.42813
eV/atom
Energy/atom
-34.52833
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-34.5283
eV/atom
Volume/atom
15.47
ų
c/a Ratio
1.0718
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
KVRH
168.560
GPa
GVRH
60.566
GPa
Young's Modulus E
162.263
GPa
Poisson Ratio ν
0.340
Pugh Ratio K/G
2.783
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.498
Lame λ
128.183
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.500
Element Family
5d-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
1.0041
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.072%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2241
smaller = more stable mixing
VEC
8.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.633
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-639659
Reference Citation
The crystal structure and related material properties of InCuPt2 were obtained from the Materials Project database (MP-ID: mp-639659, 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_InCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77686609
_cell_length_b 4.04808140
_cell_length_c 4.04808140
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuPt2
_chemical_formula_sum 'In1 Cu1 Pt2'
_cell_volume 61.89136495
_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
In In0 1 -0.00000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 -0.00000000 0.00000000 1.0
Pt Pt2 1 0.50000000 -0.00000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1.0
