Ni5As2

Traditional Materials TRA

MP-ID: mp-941 · Space group: P6_3cm (#185)

Materials Project API

Basic Information

Formula

Ni5As2

MP-ID

mp-941

Elements

Sites

Density

9.0093

g/cm³

Volume

490.25

Å³

Cell a

6.7422

Cell b

6.7422

Cell c

12.4531

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3cm

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
15.17	5.8390	1.2	(1,0,-1,0)
27.41	3.2540	3.1	(2,-1,-1,1)
28.67	3.1133	3.7	(0,0,0,4)
30.15	2.9645	10.3	(2,-1,-1,2)
32.59	2.7472	4.2	(1,0,-1,4)
33.91	2.6433	6.0	(2,0,-2,2)
39.40	2.2871	7.3	(2,-1,-1,4)
40.89	2.2069	1.3	(3,-1,-2,0)
41.56	2.1731	19.2	(3,-1,-2,1)
42.45	2.1296	27.6	(2,0,-2,4)
43.51	2.0801	5.1	(3,-1,-2,2)
43.61	2.0755	2.5	(0,0,0,6)
45.27	2.0032	100.0	(2,-1,-1,5)
46.61	1.9486	5.8	(3,-1,-2,3)
46.67	1.9463	35.3	(0,3,-3,0)
46.67	1.9463	70.7	(3,0,-3,0)
49.04	1.8577	1.0	(3,0,-3,2)
50.70	1.8004	14.4	(3,-1,-2,4)
51.72	1.7674	17.4	(2,-1,-1,6)
54.22	1.6916	3.3	(2,0,-2,6)
54.97	1.6703	2.2	(2,2,-4,1)
54.97	1.6703	1.1	(4,-2,-2,1)
55.70	1.6504	7.9	(3,0,-3,4)
56.57	1.6270	1.4	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.21225

eV/atom

Energy/atom

-12.97277

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9728

eV/atom

Volume/atom

11.67

Å³

c/a Ratio

1.8470

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

Ni · 0.714

Element Family

N/A

Solute Fraction

0.286

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.807

Family

Ni-based Alloy

Matrix Element

Ni · 0.714

Related Tasks

Related computation task IDs (2)

aaaduuzd aaaelwvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-941

Reference Citation

The crystal structure and related material properties of Ni5As2 were obtained from the Materials Project database (MP-ID: mp-941, 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_Ni5As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74223981
_cell_length_b   6.74223995
_cell_length_c   12.45306781
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999937
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5As2
_chemical_formula_sum   'Ni30 As12'
_cell_volume   490.24749969
_cell_formula_units_Z   6
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
  Ni  Ni0  1  0.00000000  0.00000000  0.94919604  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.44919604  1.0
  Ni  Ni2  1  0.33333300  0.66666700  0.09491519  1.0
  Ni  Ni3  1  0.66666700  0.33333300  0.59491519  1.0
  Ni  Ni4  1  0.33333300  0.66666700  0.59491519  1.0
  Ni  Ni5  1  0.66666700  0.33333300  0.09491519  1.0
  Ni  Ni6  1  0.24976712  0.00000000  0.12147142  1.0
  Ni  Ni7  1  0.24976712  0.24976712  0.62147142  1.0
  Ni  Ni8  1  -0.00000000  0.75023288  0.62147142  1.0
  Ni  Ni9  1  0.00000000  0.24976712  0.12147142  1.0
  Ni  Ni10  1  0.75023288  0.75023288  0.12147142  1.0
  Ni  Ni11  1  0.75023288  0.00000000  0.62147142  1.0
  Ni  Ni12  1  0.62399567  0.00000000  0.21945640  1.0
  Ni  Ni13  1  0.62399567  0.62399567  0.71945540  1.0
  Ni  Ni14  1  0.00000000  0.37600433  0.71945540  1.0
  Ni  Ni15  1  -0.00000000  0.62399567  0.21945640  1.0
  Ni  Ni16  1  0.37600433  0.37600433  0.21945640  1.0
  Ni  Ni17  1  0.37600433  0.00000000  0.71945540  1.0
  Ni  Ni18  1  0.31105684  0.00000000  0.32905125  1.0
  Ni  Ni19  1  0.31105684  0.31105684  0.82905125  1.0
  Ni  Ni20  1  -0.00000000  0.68894316  0.82905125  1.0
  Ni  Ni21  1  0.00000000  0.31105684  0.32905125  1.0
  Ni  Ni22  1  0.68894316  0.68894316  0.32905125  1.0
  Ni  Ni23  1  0.68894316  0.00000000  0.82905125  1.0
  Ni  Ni24  1  0.62567953  0.00000000  0.43261457  1.0
  Ni  Ni25  1  0.62567953  0.62567953  0.93261457  1.0
  Ni  Ni26  1  0.00000000  0.37432047  0.93261457  1.0
  Ni  Ni27  1  -0.00000000  0.62567953  0.43261457  1.0
  Ni  Ni28  1  0.37432047  0.37432047  0.43261457  1.0
  Ni  Ni29  1  0.37432047  0.00000000  0.93261457  1.0
  As  As30  1  0.00000000  0.00000000  0.25500836  1.0
  As  As31  1  0.00000000  0.00000000  0.75500836  1.0
  As  As32  1  0.33333300  0.66666700  0.29459813  1.0
  As  As33  1  0.66666700  0.33333300  0.79459813  1.0
  As  As34  1  0.33333300  0.66666700  0.79459813  1.0
  As  As35  1  0.66666700  0.33333300  0.29459813  1.0
  As  As36  1  0.66921887  0.00000000  0.02299700  1.0
  As  As37  1  0.66921887  0.66921887  0.52299700  1.0
  As  As38  1  0.00000000  0.33078113  0.52299700  1.0
  As  As39  1  -0.00000000  0.66921887  0.02299700  1.0
  As  As40  1  0.33078113  0.33078113  0.02299700  1.0
  As  As41  1  0.33078113  0.00000000  0.52299700  1.0

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