NiAsSe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10846 · Space group: P2_13 (#198)

Materials Project API

Basic Information

Formula

NiAsSe

MP-ID

mp-10846

Elements

Sites

Density

7.0889

g/cm³

Volume

199.18

Å³

Cell a

5.8400

Cell b

5.8400

Cell c

5.8401

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
30.62	2.9200	60.7	(0,0,2)
30.62	2.9200	60.7	(0,2,0)
30.62	2.9200	60.7	(2,0,0)
34.34	2.6118	99.8	(0,2,1)
34.34	2.6118	99.8	(1,0,2)
34.34	2.6117	99.8	(2,1,0)
34.34	2.6117	100.0	(1,0,-2)
34.34	2.6117	99.8	(0,2,-1)
34.34	2.6117	99.8	(2,-1,0)
37.73	2.3842	40.2	(1,1,2)
37.73	2.3842	40.2	(1,2,1)
37.73	2.3842	40.2	(2,1,1)
37.73	2.3842	40.2	(1,-2,-1)
37.73	2.3842	40.2	(1,-1,-2)
37.73	2.3842	40.2	(1,-1,2)
37.73	2.3842	40.2	(2,-1,1)
37.73	2.3842	40.2	(1,2,-1)
37.73	2.3842	40.2	(1,-2,1)
37.73	2.3842	40.2	(2,-1,-1)
37.73	2.3842	40.2	(2,1,-1)
37.73	2.3842	40.2	(1,1,-2)
43.85	2.0648	18.0	(0,2,2)
43.85	2.0648	18.0	(2,0,2)
43.85	2.0648	18.0	(2,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.31423

eV/atom

Energy/atom

-13.98116

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9812

eV/atom

Volume/atom

16.60

Å³

c/a Ratio

1.0000

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

0.001

GPa

G_VRH

0.000

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.250

Pugh Ratio K/G

1.643

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

79,320.234

Lame λ

0.000

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

3.595%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2623

smaller = more stable mixing

VEC

5.667

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

0.515

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

79,320.2340

Homogeneous Poisson ν

0.2500

Homogeneity

0.2500

Related Tasks

Related computation task IDs (5)

aaadmzuc aaadsvuv aaaeklpg aaaeucos aaafcprz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10846

Reference Citation

The crystal structure and related material properties of NiAsSe were obtained from the Materials Project database (MP-ID: mp-10846, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NiAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83999305
_cell_length_b   5.84004386
_cell_length_c   5.84005056
_cell_angle_alpha   89.99878728
_cell_angle_beta   89.99904520
_cell_angle_gamma   89.99940928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsSe
_chemical_formula_sum   'Ni4 As4 Se4'
_cell_volume   199.17968718
_cell_formula_units_Z   4
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  0.00329847  0.00329852  0.00329930  1.0
  Ni  Ni1  1  0.49670115  0.99669814  0.50329805  1.0
  Ni  Ni2  1  0.50329608  0.49670516  0.99670146  1.0
  Ni  Ni3  1  0.99669795  0.50329846  0.49670371  1.0
  As  As4  1  0.62287265  0.62287352  0.62286992  1.0
  As  As5  1  0.87716908  0.37713363  0.12285870  1.0
  As  As6  1  0.12285146  0.87714864  0.37712991  1.0
  As  As7  1  0.37712554  0.12285256  0.87714485  1.0
  Se  Se8  1  0.37985921  0.37985864  0.37986547  1.0
  Se  Se9  1  0.12013277  0.62013396  0.87985993  1.0
  Se  Se10  1  0.87986192  0.12013448  0.62013136  1.0
  Se  Se11  1  0.62013371  0.87986530  0.12013836  1.0

Get direct link