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In3Cu

Traditional Materials TRA

MP-ID: mp-974023 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
In3Cu
MP-ID
mp-974023
Elements
2
Sites
8
Density
7.1128
g/cm³
Volume
190.50
ų
Cell a
7.0476
Å
Cell b
7.0476
Å
Cell c
4.4288
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 22)
2θd (Å)Ihkl
24.84 3.5845 7.9 (1,0,-1,1)
25.27 3.5238 1.5 (2,-1,-1,0)
29.27 3.0517 28.6 (2,0,-2,0)
35.73 2.5129 100.0 (2,0,-2,1)
39.05 2.3069 5.0 (3,-1,-2,0)
40.75 2.2144 16.1 (0,0,0,2)
49.29 1.8487 4.4 (3,0,-3,1)
50.95 1.7923 11.8 (2,0,-2,2)
51.90 1.7619 20.0 (4,-2,-2,0)
57.71 1.5975 3.1 (3,-1,-2,2)
60.69 1.5259 1.8 (4,0,-4,0)
64.60 1.4426 14.5 (4,0,-4,1)
67.99 1.3787 17.2 (4,-2,-2,2)
70.54 1.3351 3.2 (5,-2,-3,1)
70.92 1.3289 12.6 (2,0,-2,3)
74.38 1.2755 2.2 (5,-1,-4,1)
75.70 1.2565 1.9 (4,0,-4,2)
78.33 1.2207 1.5 (5,0,-5,0)
80.36 1.1948 1.0 (3,0,-3,3)
83.88 1.1534 2.1 (6,-2,-4,0)
87.37 1.1162 10.4 (6,-2,-4,1)
88.26 1.1072 1.7 (0,0,0,4)
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Energy Properties

Formation Energy/atom
0.16014
eV/atom
Energy/atom
-19.48550
eV/atom
Energy above Hull
0.1788
eV/atom
Uncorrected Energy
-2.9121
eV/atom
Volume/atom
23.81
ų
c/a Ratio
0.6284

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0103
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.602
Family
Binary Alloy
Matrix Element
In · 0.750

Related Tasks

Related computation task IDs (5)
aaadpefd aaadvvqa aaadxugu aaaepzix aaafbfqz

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974023
Reference Citation

The crystal structure and related material properties of In3Cu were obtained from the Materials Project database (MP-ID: mp-974023, 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_In3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04761781
_cell_length_b   7.04761781
_cell_length_c   4.42876000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999818
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Cu
_chemical_formula_sum   'In6 Cu2'
_cell_volume   190.50109394
_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  0.18049700  0.36099500  0.25000000  1.0
  In  In1  1  0.63900500  0.81950300  0.25000000  1.0
  In  In2  1  0.18049700  0.81950300  0.25000000  1.0
  In  In3  1  0.81950300  0.63900500  0.75000000  1.0
  In  In4  1  0.36099500  0.18049700  0.75000000  1.0
  In  In5  1  0.81950300  0.18049700  0.75000000  1.0
  Cu  Cu6  1  0.33333300  0.66666700  0.75000000  1.0
  Cu  Cu7  1  0.66666700  0.33333300  0.25000000  1.0
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