Co2As

Traditional Materials TRA

MP-ID: mp-1079254 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Co2As

MP-ID

mp-1079254

Elements

Sites

Density

8.7414

g/cm³

Volume

109.87

Å³

Cell a

5.9871

Cell b

5.9871

Cell c

3.5392

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
17.10	5.1850	1.2	(1,0,-1,0)
25.16	3.5392	4.3	(0,0,0,1)
29.85	2.9936	9.7	(2,-1,-1,0)
30.58	2.9231	8.4	(1,0,-1,1)
34.60	2.5925	1.6	(2,0,-2,0)
39.42	2.2856	96.2	(2,-1,-1,1)
43.26	2.0914	100.0	(2,0,-2,1)
46.33	1.9597	35.7	(3,-1,-2,0)
51.65	1.7696	34.3	(0,0,0,2)
52.98	1.7283	42.6	(3,0,-3,0)
53.44	1.7145	28.1	(3,-1,-2,1)
53.44	1.7145	14.1	(2,1,-3,1)
59.52	1.5530	1.3	(3,0,-3,1)
60.81	1.5233	2.9	(2,-1,-1,2)
62.00	1.4968	5.1	(4,-2,-2,0)
64.84	1.4381	1.8	(4,-3,-1,0)
64.84	1.4381	3.6	(4,-1,-3,0)
68.00	1.3786	2.2	(4,-2,-2,1)
70.71	1.3323	4.3	(4,-1,-3,1)
70.71	1.3323	2.1	(3,1,-4,1)
71.88	1.3134	17.2	(3,-1,-2,2)
72.99	1.2962	1.4	(4,0,-4,0)
77.14	1.2365	26.8	(3,0,-3,2)
80.80	1.1895	1.5	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.07387

eV/atom

Energy/atom

-13.79920

eV/atom

Energy above Hull

0.0712

eV/atom

Uncorrected Energy

-6.4209

eV/atom

Volume/atom

12.21

Å³

c/a Ratio

0.5911

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2435

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029520

μB/Å³

Elastic Properties

K_VRH

183.184

GPa

G_VRH

108.614

GPa

Young's Modulus E

272.070

GPa

Poisson Ratio ν

0.252

Pugh Ratio K/G

1.687

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.137

Lame λ

110.775

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.740

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (5)

aaadcmac aaadmndk aaadtaku aaaeqwnn aaafxihe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079254

Reference Citation

The crystal structure and related material properties of Co2As were obtained from the Materials Project database (MP-ID: mp-1079254, 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_Co2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98709443
_cell_length_b   5.98709443
_cell_length_c   3.53920200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000480
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2As
_chemical_formula_sum   'Co6 As3'
_cell_volume   109.86723073
_cell_formula_units_Z   3
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
  Co  Co0  1  0.74418800  0.74418800  0.00000000  1.0
  Co  Co1  1  0.25581200  0.00000000  0.00000000  1.0
  Co  Co2  1  0.00000000  0.25581200  0.00000000  1.0
  Co  Co3  1  0.40229900  0.40229900  0.50000000  1.0
  Co  Co4  1  0.59770100  0.00000000  0.50000000  1.0
  Co  Co5  1  0.00000000  0.59770100  0.50000000  1.0
  As  As6  1  0.66666700  0.33333300  0.00000000  1.0
  As  As7  1  0.33333300  0.66666700  0.00000000  1.0
  As  As8  1  0.00000000  0.00000000  0.50000000  1.0

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