SmNiSb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079250 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

SmNiSb2

MP-ID

mp-1079250

Elements

Sites

Density

8.1728

g/cm³

Volume

183.91

Å³

Cell a

4.3707

Cell b

4.3707

Cell c

9.6271

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
9.19	9.6271	5.7	(0,0,1)
22.34	3.9798	8.9	(1,0,1)
27.57	3.2358	16.1	(1,0,2)
27.80	3.2090	11.6	(0,0,3)
28.89	3.0906	4.6	(1,1,0)
30.38	2.9426	24.6	(1,1,1)
34.49	2.6007	100.0	(1,1,2)
34.68	2.5867	39.6	(1,0,3)
37.36	2.4068	7.6	(0,0,4)
40.52	2.2261	2.4	(1,1,3)
41.31	2.1854	52.5	(2,0,0)
47.46	1.9156	2.5	(2,1,1)
47.91	1.8989	8.1	(1,1,4)
50.39	1.8110	5.9	(2,1,2)
50.53	1.8063	8.9	(2,0,3)
51.89	1.7620	15.8	(1,0,5)
55.01	1.6693	21.0	(2,1,3)
56.91	1.6179	8.8	(2,0,4)
59.85	1.5453	17.2	(2,2,0)
61.57	1.5062	4.2	(1,0,6)
65.55	1.4240	10.7	(1,1,6)
67.13	1.3944	1.2	(3,0,2)
67.24	1.3923	3.8	(2,2,3)
68.39	1.3717	13.7	(2,1,5)

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Energy Properties

Formation Energy/atom

-0.80875

eV/atom

Energy/atom

-5.49793

eV/atom

Energy above Hull

0.0081

eV/atom

Uncorrected Energy

-24.0692

eV/atom

Volume/atom

22.99

Å³

c/a Ratio

2.2026

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

Sb · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.0547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3653

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.463

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.500

Related Tasks

Related computation task IDs (5)

aaadmojf aaadrdge aaaekqji aaaeukvu aaafsrak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079250

Reference Citation

The crystal structure and related material properties of SmNiSb2 were obtained from the Materials Project database (MP-ID: mp-1079250, 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_SmNiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37069834
_cell_length_b   4.37069834
_cell_length_c   9.62710047
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmNiSb2
_chemical_formula_sum   'Sm2 Ni2 Sb4'
_cell_volume   183.90653859
_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
  Sm  Sm0  1  -0.00000000  0.50000000  0.74087218  1.0
  Sm  Sm1  1  0.50000000  -0.00000000  0.25912782  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  -0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb4  1  0.50000000  0.50000000  -0.00000000  1.0
  Sb  Sb5  1  -0.00000000  -0.00000000  0.00000000  1.0
  Sb  Sb6  1  -0.00000000  0.50000000  0.36737279  1.0
  Sb  Sb7  1  0.50000000  -0.00000000  0.63262721  1.0

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