Ni3As

Traditional Materials TRA

MP-ID: mp-976930 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ni3As

MP-ID

mp-976930

Elements

Sites

Density

9.0263

g/cm³

Volume

92.35

Å³

Cell a

5.0940

Cell b

5.0940

Cell c

4.1096

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 10)

2θ	d (Å)	I	hkl
40.91	2.2058	16.6	(2,0,-2,0)
40.91	2.2058	8.3	(2,-2,0,0)
44.07	2.0548	26.6	(0,0,0,2)
46.74	1.9435	100.0	(2,0,-2,1)
61.69	1.5035	9.2	(2,0,-2,2)
61.69	1.5035	4.6	(2,-2,0,2)
74.51	1.2735	5.1	(2,2,-4,0)
74.51	1.2735	10.2	(4,-2,-2,0)
82.98	1.1637	17.1	(2,0,-2,3)
88.69	1.1029	1.6	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.10482

eV/atom

Energy/atom

-12.76799

eV/atom

Energy above Hull

0.0809

eV/atom

Uncorrected Energy

-5.6294

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

0.8068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.752

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadawyt aaadoqmf aaadumkz aaaeqkci aaafbiyf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976930

Reference Citation

The crystal structure and related material properties of Ni3As were obtained from the Materials Project database (MP-ID: mp-976930, 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_Ni3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09400325
_cell_length_b   5.09400325
_cell_length_c   4.10956400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3As
_chemical_formula_sum   'Ni6 As2'
_cell_volume   92.35169219
_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
  Ni  Ni0  1  0.16706200  0.33412400  0.25000000  1.0
  Ni  Ni1  1  0.66587600  0.83293800  0.25000000  1.0
  Ni  Ni2  1  0.16706200  0.83293800  0.25000000  1.0
  Ni  Ni3  1  0.83293800  0.66587600  0.75000000  1.0
  Ni  Ni4  1  0.33412400  0.16706200  0.75000000  1.0
  Ni  Ni5  1  0.83293800  0.16706200  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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