NiSbSe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10847 · Space group: P2_13 (#198)

Materials Project API

Basic Information

Formula

NiSbSe

MP-ID

mp-10847

Elements

Sites

Density

7.5912

g/cm³

Volume

226.98

Å³

Cell a

6.1000

Cell b

6.1001

Cell c

6.0999

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
20.59	4.3134	4.2	(1,1,0)
20.59	4.3134	4.2	(0,1,1)
20.59	4.3134	4.2	(1,0,-1)
20.59	4.3133	4.2	(1,-1,0)
20.59	4.3133	4.2	(0,1,-1)
20.59	4.3133	4.2	(1,0,1)
25.29	3.5219	3.5	(1,1,1)
25.29	3.5219	3.5	(1,-1,-1)
25.29	3.5219	3.5	(1,1,-1)
25.29	3.5218	3.5	(1,-1,1)
29.28	3.0501	22.4	(0,2,0)
29.28	3.0500	22.4	(2,0,0)
29.28	3.0500	22.3	(0,0,2)
32.83	2.7281	4.9	(1,2,0)
32.83	2.7281	95.1	(0,2,1)
32.83	2.7280	95.1	(2,1,0)
32.83	2.7280	4.9	(0,1,2)
32.83	2.7280	4.9	(1,-2,0)
32.83	2.7280	4.9	(2,0,-1)
32.83	2.7280	95.1	(0,2,-1)
32.83	2.7280	95.1	(1,0,-2)
32.83	2.7280	100.0	(2,0,1)
32.83	2.7280	95.1	(1,0,2)
32.83	2.7280	4.9	(0,1,-2)

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Energy Properties

Formation Energy/atom

-0.30844

eV/atom

Energy/atom

-17.64163

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.6416

eV/atom

Volume/atom

18.92

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

79.428

GPa

G_VRH

48.176

GPa

Young's Modulus E

120.222

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.649

Vickers Hardness Est.

7.751

GPa

Ductility

Ductile

Anisotropy

0.134

Lame λ

47.311

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

1.0706

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.820%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2747

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.889

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.555

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1340

Homogeneous Poisson ν

0.2480

Debye Temperature

352.5

Sound Velocity

2,796.0

m/s

Homogeneity

0.2480

Related Tasks

Related computation task IDs (5)

aaadnefr aaadsnhy aaaeknvw aaaeucaf aaafiwfd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10847

Reference Citation

The crystal structure and related material properties of NiSbSe were obtained from the Materials Project database (MP-ID: mp-10847, 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_NiSbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10001406
_cell_length_b   6.10010336
_cell_length_c   6.09994178
_cell_angle_alpha   89.99860387
_cell_angle_beta   90.00059531
_cell_angle_gamma   89.99863450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSbSe
_chemical_formula_sum   'Ni4 Sb4 Se4'
_cell_volume   226.98320273
_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  0.99169417  0.99169361  0.99169156  1.0
  Ni  Ni1  1  0.50832054  0.00831468  0.49168851  1.0
  Ni  Ni2  1  0.49167550  0.50831551  0.00831329  1.0
  Ni  Ni3  1  0.00829698  0.49168324  0.50831467  1.0
  Sb  Sb4  1  0.37007675  0.12994226  0.87006527  1.0
  Sb  Sb5  1  0.87007071  0.37004301  0.12995923  1.0
  Sb  Sb6  1  0.62994195  0.62993845  0.62993152  1.0
  Sb  Sb7  1  0.12993588  0.87006396  0.37004584  1.0
  Se  Se8  1  0.87685898  0.12314797  0.62315197  1.0
  Se  Se9  1  0.12313205  0.62315552  0.87684371  1.0
  Se  Se10  1  0.62316379  0.87685356  0.12314488  1.0
  Se  Se11  1  0.37683269  0.37684722  0.37684956  1.0

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