Navigation

HEAS Data Platform · Materials Science Database

NiSb

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-810 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
NiSb
MP-ID
mp-810
Elements
2
Sites
4
Density
8.7590
g/cm³
Volume
68.42
ų
Cell a
3.9297
Å
Cell b
3.9297
Å
Cell c
5.1162
Å
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
hP
Stability
Yes
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
31.57 2.8336 50.0 (1,0,-1,1)
31.57 2.8336 100.0 (1,-1,0,1)
35.08 2.5581 5.3 (0,0,0,2)
44.30 2.0448 27.8 (1,0,-1,2)
44.30 2.0448 55.6 (1,-1,0,2)
46.20 1.9648 53.9 (2,-1,-1,0)
46.20 1.9648 26.9 (1,-2,1,0)
57.04 1.6146 18.1 (2,0,-2,1)
57.04 1.6146 9.1 (2,-2,0,1)
59.31 1.5582 2.4 (1,1,-2,2)
59.31 1.5582 4.9 (2,-1,-1,2)
60.75 1.5247 22.4 (1,0,-1,3)
65.93 1.4168 16.0 (2,0,-2,2)
65.93 1.4168 8.0 (2,-2,0,2)
74.13 1.2791 6.3 (0,0,0,4)
76.34 1.2475 7.6 (2,1,-3,1)
76.34 1.2475 3.8 (3,-1,-2,1)
76.34 1.2475 11.4 (3,-2,-1,1)
79.58 1.2046 6.8 (2,0,-2,3)
79.58 1.2046 3.4 (2,-2,0,3)
84.26 1.1492 8.0 (2,1,-3,2)
84.26 1.1492 4.0 (3,-1,-2,2)
84.26 1.1492 8.0 (3,-2,-1,2)
84.26 1.1492 4.0 (2,-3,1,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.25423
eV/atom
Energy/atom
-19.09824
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0982
eV/atom
Volume/atom
17.11
ų
c/a Ratio
1.3019

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
108.123
GPa
GVRH
50.253
GPa
Young's Modulus E
130.536
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.152
Vickers Hardness Est.
5.070
GPa
Ductility
Brittle
Anisotropy
0.116
Lame λ
74.621
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.789
Family
Ni-based Alloy
Matrix Element
Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1160
Homogeneous Poisson ν
0.2990
Debye Temperature
309.0
K
Sound Velocity
2,675.0
m/s
Homogeneity
0.2990

Related Tasks

Related computation task IDs (5)
aaadmjam aaadrzcw aaaeilkz aaaeuibb aaafsaim

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-810
Reference Citation

The crystal structure and related material properties of NiSb were obtained from the Materials Project database (MP-ID: mp-810, 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
Raw CIF Data 
# generated using pymatgen
data_NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92966998
_cell_length_b   3.92966955
_cell_length_c   5.11618717
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998645
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSb
_chemical_formula_sum   'Ni2 Sb2'
_cell_volume   68.42096991
_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  0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb2  1  0.33333300  0.66666700  0.25000000  1.0
  Sb  Sb3  1  0.66666700  0.33333300  0.75000000  1.0
Get direct link