InCu3

Traditional Materials TRA

MP-ID: mp-1184858 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

InCu3

MP-ID

mp-1184858

Elements

Sites

Density

9.1559

g/cm³

Volume

110.80

Å³

Cell a

5.4411

Cell b

5.4411

Cell c

4.3213

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
28.02	3.1849	16.4	(1,0,-1,1)
32.92	2.7206	5.4	(2,-1,-1,0)
38.20	2.3561	24.8	(2,0,-2,0)
38.20	2.3561	12.4	(2,-2,0,0)
41.81	2.1607	39.0	(0,0,0,2)
43.76	2.0686	100.0	(2,0,-2,1)
43.76	2.0686	50.0	(2,-2,0,1)
51.30	1.7810	3.6	(3,-1,-2,0)
54.21	1.6920	2.7	(2,-1,-1,2)
55.83	1.6467	1.3	(3,-1,-2,1)
57.91	1.5924	20.7	(2,0,-2,2)
62.96	1.4762	1.7	(3,0,-3,1)
68.06	1.3775	1.3	(1,0,-1,3)
68.24	1.3743	1.0	(2,1,-3,2)
68.24	1.3743	2.0	(3,-1,-2,2)
69.05	1.3603	7.5	(2,2,-4,0)
69.05	1.3603	15.1	(4,-2,-2,0)
76.09	1.2510	2.7	(4,-1,-3,1)
77.70	1.2290	16.6	(2,0,-2,3)
77.70	1.2290	8.3	(2,-2,0,3)
81.75	1.1780	2.3	(4,0,-4,0)
81.75	1.1780	1.1	(4,-4,0,0)
84.09	1.1512	25.8	(4,-2,-2,2)
85.42	1.1366	18.1	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.00092

eV/atom

Energy/atom

-13.77882

eV/atom

Energy above Hull

0.0275

eV/atom

Uncorrected Energy

-13.7788

eV/atom

Volume/atom

13.85

Å³

c/a Ratio

0.7942

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.868

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Related Tasks

Related computation task IDs (5)

aaadocpv aaadvspr aaaelbgw aaaepvql aaafbczy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184858

Reference Citation

The crystal structure and related material properties of InCu3 were obtained from the Materials Project database (MP-ID: mp-1184858, 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…

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Raw CIF Data

# generated using pymatgen
data_InCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44114482
_cell_length_b   5.44114482
_cell_length_c   4.32130110
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999877
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCu3
_chemical_formula_sum   'In2 Cu6'
_cell_volume   110.79642190
_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  0.66666700  0.33333300  0.25000000  1.0
  In  In1  1  0.33333300  0.66666700  0.75000000  1.0
  Cu  Cu2  1  0.84361404  0.15638596  0.75000000  1.0
  Cu  Cu3  1  0.31277192  0.15638596  0.75000000  1.0
  Cu  Cu4  1  0.84361404  0.68722808  0.75000000  1.0
  Cu  Cu5  1  0.15638596  0.84361404  0.25000000  1.0
  Cu  Cu6  1  0.68722808  0.84361404  0.25000000  1.0
  Cu  Cu7  1  0.15638596  0.31277192  0.25000000  1.0

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