Cu3As

Traditional Materials TRA

MP-ID: mp-1184017 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Cu3As

MP-ID

mp-1184017

Elements

Sites

Density

8.6097

g/cm³

Volume

102.44

Å³

Cell a

5.2657

Cell b

5.2657

Cell c

4.2660

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 9)

2θ	d (Å)	I	hkl
39.52	2.2801	24.6	(2,0,-2,0)
42.38	2.1330	26.9	(0,0,0,2)
45.09	2.0109	100.0	(2,0,-2,1)
59.33	1.5577	14.0	(2,0,-2,2)
71.69	1.3164	15.2	(4,-2,-2,0)
79.42	1.2066	17.0	(2,0,-2,3)
85.10	1.1401	1.6	(4,0,-4,0)
86.97	1.1202	17.9	(4,-2,-2,2)
88.85	1.1014	12.8	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.05631

eV/atom

Energy/atom

-11.75567

eV/atom

Energy above Hull

0.0563

eV/atom

Uncorrected Energy

-11.7557

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

0.8102

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

0.769

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Related Tasks

Related computation task IDs (5)

aaadoexe aaadvvpq aaaelwsy aaaeqdnr aaafbcox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184017

Reference Citation

The crystal structure and related material properties of Cu3As were obtained from the Materials Project database (MP-ID: mp-1184017, 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_Cu3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26565436
_cell_length_b   5.26565436
_cell_length_c   4.26597803
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3As
_chemical_formula_sum   'Cu6 As2'
_cell_volume   102.43631328
_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  0.16251929  0.32503858  0.25000000  1.0
  Cu  Cu1  1  0.67496142  0.83748071  0.25000000  1.0
  Cu  Cu2  1  0.16251929  0.83748071  0.25000000  1.0
  Cu  Cu3  1  0.83748071  0.67496142  0.75000000  1.0
  Cu  Cu4  1  0.32503858  0.16251929  0.75000000  1.0
  Cu  Cu5  1  0.83748071  0.16251929  0.75000000  1.0
  As  As6  1  0.33333300  0.66666700  0.75000000  1.0
  As  As7  1  0.66666700  0.33333300  0.25000000  1.0

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