CoAs2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018672 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

CoAs2

MP-ID

mp-1018672

Elements

Sites

Density

7.5431

g/cm³

Volume

91.92

Å³

Cell a

5.0637

Cell b

5.8564

Cell c

3.0997

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

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
23.22	3.8304	8.1	(1,1,0)
30.53	2.9282	7.1	(0,2,0)
32.69	2.7396	10.0	(0,1,1)
33.91	2.6437	83.1	(1,0,1)
35.41	2.5349	100.0	(1,2,0)
35.45	2.5319	5.4	(2,0,0)
37.32	2.4095	98.4	(1,1,1)
38.75	2.3240	26.1	(2,1,0)
46.27	1.9623	13.5	(1,2,1)
47.47	1.9152	11.9	(2,2,0)
48.99	1.8594	69.3	(2,1,1)
50.08	1.8215	22.0	(1,3,0)
55.64	1.6518	46.7	(0,3,1)
56.48	1.6293	30.0	(2,2,1)
56.76	1.6219	29.9	(3,1,0)
58.80	1.5704	14.6	(1,3,1)
59.66	1.5498	24.6	(0,0,2)
59.82	1.5460	4.1	(2,3,0)
62.67	1.4824	6.5	(3,0,1)
63.55	1.4641	3.6	(0,4,0)
63.63	1.4624	3.0	(3,2,0)
64.89	1.4371	3.2	(3,1,1)
67.73	1.3834	1.4	(2,3,1)
68.50	1.3698	1.1	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.27044

eV/atom

Energy/atom

-14.48687

eV/atom

Energy above Hull

0.0197

eV/atom

Uncorrected Energy

-14.4869

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

0.6121

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

K_VRH

124.542

GPa

G_VRH

87.289

GPa

Young's Modulus E

212.274

GPa

Poisson Ratio ν

0.216

Pugh Ratio K/G

1.427

Vickers Hardness Est.

15.026

GPa

Ductility

Ductile

Anisotropy

1.346

Lame λ

66.349

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 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

0.689

Family

Binary Alloy

Matrix Element

As · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3460

Homogeneous Poisson ν

0.2160

Debye Temperature

687.3

Sound Velocity

3,762.0

m/s

Homogeneity

0.2160

Related Tasks

Related computation task IDs (5)

aaadmpfm aaadsnlh aaaemozz aaaeurkm aaafcaxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018672

Reference Citation

The crystal structure and related material properties of CoAs2 were obtained from the Materials Project database (MP-ID: mp-1018672, 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_CoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06373413
_cell_length_b   5.85637266
_cell_length_c   3.09964675
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAs2
_chemical_formula_sum   'Co2 As4'
_cell_volume   91.92037809
_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
  Co  Co0  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co1  1  0.00000000  -0.00000000  -0.00000000  1.0
  As  As2  1  0.68725412  0.13472964  0.50000000  1.0
  As  As3  1  0.31274588  0.86527036  0.50000000  1.0
  As  As4  1  0.18725412  0.36527036  -0.00000000  1.0
  As  As5  1  0.81274588  0.63472964  -0.00000000  1.0

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