CoNiAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079542 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

CoNiAs

MP-ID

mp-1079542

Elements

Sites

Density

8.7545

g/cm³

Volume

109.57

Å³

Cell a

6.0960

Cell b

6.0960

Cell c

3.4045

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
16.79	5.2793	2.4	(1,0,-1,0)
26.18	3.4045	4.5	(0,0,0,1)
29.30	3.0480	2.4	(1,1,-2,0)
29.30	3.0480	4.8	(2,-1,-1,0)
31.26	2.8612	6.3	(1,0,-1,1)
31.26	2.8612	3.1	(1,-1,0,1)
39.69	2.2709	100.0	(2,-1,-1,1)
43.38	2.0861	56.2	(2,0,-2,1)
43.38	2.0861	28.1	(2,-2,0,1)
45.46	1.9954	21.8	(3,-1,-2,0)
45.46	1.9954	10.9	(3,-2,-1,0)
51.96	1.7598	34.4	(3,0,-3,0)
51.96	1.7598	17.2	(3,-3,0,0)
53.21	1.7215	14.0	(2,1,-3,1)
53.21	1.7215	28.1	(3,-1,-2,1)
53.86	1.7022	29.0	(0,0,0,2)
60.78	1.5240	1.2	(2,2,-4,0)
60.78	1.5240	2.4	(4,-2,-2,0)
62.49	1.4862	2.0	(2,-1,-1,2)
63.54	1.4642	1.6	(3,1,-4,0)
63.54	1.4642	3.2	(4,-1,-3,0)
67.31	1.3910	1.5	(2,2,-4,1)
67.31	1.3910	3.0	(4,-2,-2,1)
69.94	1.3451	1.3	(3,1,-4,1)

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Energy Properties

Formation Energy/atom

-0.15525

eV/atom

Energy/atom

-13.46308

eV/atom

Energy above Hull

0.0621

eV/atom

Uncorrected Energy

-6.0197

eV/atom

Volume/atom

12.17

Å³

c/a Ratio

0.5585

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2640

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.706%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1349

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.513

Family

Co-rich Multi-Component

Matrix Element

Co · 0.333

Related Tasks

Related computation task IDs (5)

aaadmkss aaadsvko aaadysbr aaaeuqao aaafsbjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079542

Reference Citation

The crystal structure and related material properties of CoNiAs were obtained from the Materials Project database (MP-ID: mp-1079542, 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_CoNiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09603287
_cell_length_b   6.09603287
_cell_length_c   3.40448300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNiAs
_chemical_formula_sum   'Co3 Ni3 As3'
_cell_volume   109.56616359
_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  0.39096400  0.39096400  0.50000000  1.0
  Co  Co1  1  0.60903600  0.00000000  0.50000000  1.0
  Co  Co2  1  0.00000000  0.60903600  0.50000000  1.0
  Ni  Ni3  1  0.73837400  0.73837400  0.00000000  1.0
  Ni  Ni4  1  0.26162600  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.26162600  0.00000000  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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