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In2Cu

Traditional Materials TRA

MP-ID: mp-1018730 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
In2Cu
MP-ID
mp-1018730
Elements
2
Sites
6
Density
7.4015
g/cm³
Volume
131.55
ų
Cell a
4.6914
Å
Cell b
4.6914
Å
Cell c
6.9019
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 17)
2θd (Å)Ihkl
21.88 4.0628 2.0 (1,0,-1,0)
25.44 3.5013 8.1 (1,0,-1,1)
25.82 3.4510 3.8 (0,0,0,2)
34.09 2.6302 100.0 (1,0,-1,2)
38.37 2.3457 74.9 (2,-1,-1,0)
45.30 2.0020 1.7 (1,0,-1,3)
46.61 1.9488 1.1 (2,0,-2,1)
46.83 1.9400 2.9 (2,-1,-1,2)
46.83 1.9400 1.4 (1,1,-2,2)
52.25 1.7506 28.5 (2,0,-2,2)
53.08 1.7255 9.4 (0,0,0,4)
66.66 1.4030 26.6 (3,-1,-2,2)
67.37 1.3899 26.7 (2,-1,-1,4)
69.40 1.3543 12.2 (3,0,-3,0)
82.19 1.1728 5.1 (4,-2,-2,0)
82.19 1.1728 2.5 (2,2,-4,0)
88.30 1.1068 6.3 (1,0,-1,6)
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Energy Properties

Formation Energy/atom
0.16211
eV/atom
Energy/atom
-18.50589
eV/atom
Energy above Hull
0.1869
eV/atom
Uncorrected Energy
-3.0170
eV/atom
Volume/atom
21.93
ų
c/a Ratio
1.4712

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0104
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
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
0.578
Family
Binary Alloy
Matrix Element
In · 0.667

Related Tasks

Related computation task IDs (5)
aaadomad aaadwfun aaadxexq aaaespjw aaafbjxt

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1018730
Reference Citation

The crystal structure and related material properties of In2Cu were obtained from the Materials Project database (MP-ID: mp-1018730, 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
Raw CIF Data 
# generated using pymatgen
data_In2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69136452
_cell_length_b   4.69136452
_cell_length_c   6.90190200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000730
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2Cu
_chemical_formula_sum   'In4 Cu2'
_cell_volume   131.55208806
_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  0.33333300  0.66666700  0.75000000  1.0
  In  In1  1  0.66666700  0.33333300  0.25000000  1.0
  In  In2  1  0.00000000  0.00000000  0.50000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.33333300  0.66666700  0.25000000  1.0
  Cu  Cu5  1  0.66666700  0.33333300  0.75000000  1.0
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