Cu3As

Traditional Materials TRA

MP-ID: mp-7634 · Space group: P-3c1 (#165)

Materials Project API

Basic Information

Formula

Cu3As

MP-ID

mp-7634

Elements

Sites

Density

8.1604

g/cm³

Volume

324.23

Å³

Cell a

7.0312

Cell b

7.0312

Cell c

7.5730

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3c1

Point Group

-3m

Crystal System

Trigonal

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
14.55	6.0892	1.2	(1,0,-1,0)
25.33	3.5156	5.0	(2,-1,-1,0)
27.74	3.2155	4.8	(1,0,-1,2)
27.98	3.1887	2.0	(2,-1,-1,1)
37.92	2.3727	44.5	(2,0,-2,2)
40.99	2.2021	43.2	(3,-1,-2,1)
44.17	2.0505	100.0	(2,-1,-1,3)
44.64	2.0297	83.5	(3,0,-3,0)
46.16	1.9667	36.2	(3,-1,-2,2)
50.48	1.8079	14.2	(1,0,-1,4)
53.52	1.7123	2.2	(4,-2,-2,1)
55.77	1.6483	2.2	(4,-1,-3,1)
63.64	1.4621	1.1	(3,-1,-2,4)
64.61	1.4425	12.2	(4,-2,-2,3)
66.16	1.4124	4.5	(4,0,-4,2)
68.27	1.3738	4.1	(3,2,-5,1)
68.27	1.3738	8.2	(5,-2,-3,1)
70.93	1.3288	1.4	(5,-1,-4,0)
72.06	1.3106	16.3	(5,-2,-3,2)
72.18	1.3088	1.4	(5,-1,-4,1)
75.08	1.2652	6.4	(3,-1,-2,5)
75.29	1.2622	2.5	(0,0,0,6)
75.43	1.2603	12.4	(4,-1,-3,4)
75.88	1.2538	1.6	(5,-1,-4,2)

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Energy Properties

Formation Energy/atom

0.06806

eV/atom

Energy/atom

-11.74392

eV/atom

Energy above Hull

0.0681

eV/atom

Uncorrected Energy

-4.1711

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.0771

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

0.761

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Related Tasks

Related computation task IDs (5)

aaaddfze aaadnmhx aaadtekt aaaetluo aaafrxxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7634

Reference Citation

The crystal structure and related material properties of Cu3As were obtained from the Materials Project database (MP-ID: mp-7634, 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_Cu3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03118180
_cell_length_b   7.03118180
_cell_length_c   7.57295800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3As
_chemical_formula_sum   'Cu18 As6'
_cell_volume   324.22973608
_cell_formula_units_Z   6
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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.15970400  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.34029600  1.0
  Cu  Cu4  1  0.66666700  0.33333300  0.84029600  1.0
  Cu  Cu5  1  0.33333300  0.66666700  0.65970400  1.0
  Cu  Cu6  1  0.67126300  0.06370800  0.08335300  1.0
  Cu  Cu7  1  0.93629200  0.60755500  0.08335300  1.0
  Cu  Cu8  1  0.39244500  0.32873700  0.08335300  1.0
  Cu  Cu9  1  0.60755500  0.93629200  0.41664700  1.0
  Cu  Cu10  1  0.32873700  0.39244500  0.41664700  1.0
  Cu  Cu11  1  0.06370800  0.67126300  0.41664700  1.0
  Cu  Cu12  1  0.32873700  0.93629200  0.91664700  1.0
  Cu  Cu13  1  0.06370800  0.39244500  0.91664700  1.0
  Cu  Cu14  1  0.60755500  0.67126300  0.91664700  1.0
  Cu  Cu15  1  0.39244500  0.06370800  0.58335300  1.0
  Cu  Cu16  1  0.67126300  0.60755500  0.58335300  1.0
  Cu  Cu17  1  0.93629200  0.32873700  0.58335300  1.0
  As  As18  1  0.30327900  0.00000000  0.25000000  1.0
  As  As19  1  0.00000000  0.30327900  0.25000000  1.0
  As  As20  1  0.69672100  0.69672100  0.25000000  1.0
  As  As21  1  0.69672100  0.00000000  0.75000000  1.0
  As  As22  1  0.00000000  0.69672100  0.75000000  1.0
  As  As23  1  0.30327900  0.30327900  0.75000000  1.0

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