In2Cu
Traditional Materials TRAMP-ID: mp-1072518 · Space group: I4/mcm (#140)
Basic Information
Formula
In2Cu
MP-ID
mp-1072518
Elements
2
Sites
6
Density
7.3919
g/cm³
Volume
131.72
ų
Cell a
5.6858
Å
Cell b
5.6858
Å
Cell c
5.6858
Å
α Angle
101.61
°
β Angle
101.61
°
γ Angle
126.70
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 32.94 | 2.7192 | 100.0 | (2,-1,-1) |
| 35.19 | 2.5505 | 29.7 | (1,1,-1) |
| 35.33 | 2.5408 | 6.0 | (2,-2,0) |
| 39.66 | 2.2726 | 36.4 | (2,-2,1) |
| 49.07 | 1.8565 | 3.1 | (3,-2,-1) |
| 50.72 | 1.8000 | 4.1 | (3,-1,-1) |
| 50.82 | 1.7966 | 2.7 | (2,-2,2) |
| 54.05 | 1.6967 | 28.4 | (2,0,-3) |
| 54.15 | 1.6939 | 4.1 | (3,-3,0) |
| 55.73 | 1.6494 | 10.1 | (3,-2,-2) |
| 57.34 | 1.6070 | 5.1 | (3,-3,1) |
| 61.72 | 1.5029 | 15.6 | (2,1,-3) |
| 63.32 | 1.4688 | 2.8 | (3,-1,-3) |
| 66.23 | 1.4110 | 4.4 | (1,1,-4) |
| 69.09 | 1.3596 | 5.6 | (4,-2,-2) |
| 73.33 | 1.2911 | 13.7 | (4,-3,-2) |
| 74.39 | 1.2752 | 3.1 | (2,2,-2) |
| 74.72 | 1.2704 | 2.8 | (4,-4,0) |
| 78.60 | 1.2171 | 3.6 | (3,0,-4) |
| 80.13 | 1.1978 | 4.1 | (3,-3,3) |
| 84.10 | 1.1510 | 1.8 | (4,-3,-3) |
| 85.37 | 1.1372 | 3.9 | (5,-3,-1) |
| 87.77 | 1.1121 | 6.9 | (3,1,-4) |
| 88.01 | 1.1097 | 1.3 | (5,-3,-2) |
Energy Properties
Formation Energy/atom
0.11441
eV/atom
Energy/atom
-18.55358
eV/atom
Energy above Hull
0.1392
eV/atom
Uncorrected Energy
-3.0647
eV/atom
Volume/atom
21.95
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
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
In · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.610
Family
Binary Alloy
Matrix Element
In · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1072518
Reference Citation
The crystal structure and related material properties of In2Cu were obtained from the Materials Project database (MP-ID: mp-1072518, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_In2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68577712
_cell_length_b 5.68577712
_cell_length_c 5.68577712
_cell_angle_alpha 101.60802939
_cell_angle_beta 101.60802939
_cell_angle_gamma 126.69603121
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Cu
_chemical_formula_sum 'In4 Cu2'
_cell_volume 131.72241126
_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
In In0 1 0.15287100 0.65287100 0.80574100 1.0
In In1 1 0.84712900 0.34712900 0.19425900 1.0
In In2 1 0.34712900 0.15287100 0.50000000 1.0
In In3 1 0.65287100 0.84712900 0.50000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
