Cu3As4

Traditional Materials TRA

MP-ID: mp-633403 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Cu3As4

MP-ID

mp-633403

Elements

Sites

Density

5.7812

g/cm³

Volume

281.67

Å³

Cell a

10.4241

Cell b

10.4241

Cell c

10.4241

α Angle

160.47

β Angle

131.74

γ Angle

52.54

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
9.46	9.3475	4.1	(1,1,-1)
11.41	7.7554	100.0	(0,1,-1)
17.63	5.0306	26.5	(1,2,-2)
20.84	4.2617	20.1	(1,-1,1)
22.93	3.8777	70.6	(0,2,-2)
26.02	3.4240	2.4	(2,3,-3)
27.31	3.2656	3.0	(1,-1,0)
28.34	3.1491	8.4	(1,3,-3)
28.65	3.1158	9.8	(3,3,-3)
28.96	3.0829	36.6	(2,0,-1)
31.86	2.8089	14.6	(1,-2,2)
33.27	2.6926	30.5	(2,-1,0)
33.48	2.6769	4.0	(3,1,-2)
34.70	2.5852	6.8	(0,3,-3)
34.93	2.5689	8.9	(3,2,-3)
35.70	2.5153	16.2	(2,4,-4)
36.02	2.4936	47.7	(3,0,-1)
38.52	2.3369	4.9	(4,4,-4)
39.85	2.2622	5.2	(1,4,-4)
40.74	2.2146	3.7	(2,-2,1)
41.02	2.2001	68.8	(4,1,-2)
41.92	2.1550	25.4	(3,-1,0)
42.42	2.1310	74.4	(4,3,-4)
42.42	2.1309	7.3	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.21478

eV/atom

Energy/atom

-12.83815

eV/atom

Energy above Hull

0.2148

eV/atom

Uncorrected Energy

-4.2044

eV/atom

Volume/atom

20.12

Å³

c/a Ratio

1.0000

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

As · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

Binary Alloy

Matrix Element

As · 0.571

Related Tasks

Related computation task IDs (5)

aaaddccw aaadnidf aaadtgrn aaaetwoq aaafsfxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-633403

Reference Citation

The crystal structure and related material properties of Cu3As4 were obtained from the Materials Project database (MP-ID: mp-633403, 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_Cu3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.42413728
_cell_length_b   10.42413728
_cell_length_c   10.42413728
_cell_angle_alpha   160.47360323
_cell_angle_beta   131.73694644
_cell_angle_gamma   52.54058731
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3As4
_chemical_formula_sum   'Cu6 As8'
_cell_volume   281.67391773
_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
  Cu  Cu0  1  0.27205800  0.43126500  0.84079200  1.0
  Cu  Cu1  1  0.72794200  0.56873500  0.15920800  1.0
  Cu  Cu2  1  0.40952700  0.56873500  0.84079200  1.0
  Cu  Cu3  1  0.59047300  0.43126500  0.15920800  1.0
  Cu  Cu4  1  0.31894400  0.31894400  0.00000000  1.0
  Cu  Cu5  1  0.68105600  0.68105600  0.00000000  1.0
  As  As6  1  0.13210200  0.83857500  0.29352800  1.0
  As  As7  1  0.86789800  0.16142500  0.70647200  1.0
  As  As8  1  0.45495300  0.16142500  0.29352800  1.0
  As  As9  1  0.54504700  0.83857500  0.70647200  1.0
  As  As10  1  0.21295700  0.00000000  0.21295700  1.0
  As  As11  1  0.78704300  0.00000000  0.78704300  1.0
  As  As12  1  0.22841000  0.72841000  0.50000000  1.0
  As  As13  1  0.77159000  0.27159000  0.50000000  1.0

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