Sm(NiSb)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080567 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Sm(NiSb)2

MP-ID

mp-1080567

Elements

Sites

Density

8.7111

g/cm³

Volume

194.92

Å³

Cell a

4.4379

Cell b

4.4379

Cell c

9.8969

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

Yes

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
17.93	4.9484	1.8	(0,0,2)
26.99	3.3039	1.6	(1,0,2)
27.03	3.2990	7.1	(0,0,3)
28.44	3.1381	15.8	(1,1,0)
29.87	2.9913	13.9	(1,1,1)
33.82	2.6501	100.0	(1,1,2)
33.86	2.6476	68.9	(1,0,3)
36.31	2.4742	3.7	(0,0,4)
40.66	2.2190	73.4	(2,0,0)
46.75	1.9429	18.7	(1,1,4)
49.51	1.8412	5.5	(2,0,3)
50.49	1.8077	20.6	(1,0,5)
53.91	1.7007	36.0	(2,1,3)
54.84	1.6742	1.4	(1,1,5)
55.64	1.6519	4.4	(2,0,4)
58.86	1.5690	24.0	(2,2,0)
59.82	1.5461	2.8	(1,0,6)
63.74	1.4601	14.2	(1,1,6)
65.92	1.4169	2.4	(2,2,3)
66.64	1.4034	2.8	(3,1,0)
66.74	1.4015	17.5	(2,1,5)
67.40	1.3895	2.9	(3,1,1)
69.64	1.3501	23.7	(3,1,2)
69.66	1.3498	8.2	(3,0,3)

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Energy Properties

Formation Energy/atom

-0.69575

eV/atom

Energy/atom

-5.60312

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6753

eV/atom

Volume/atom

19.49

Å³

c/a Ratio

2.2301

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

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.9056

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3300

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadmzep aaadslqo aaaemkis aaaetylw aaafwzbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080567

Reference Citation

The crystal structure and related material properties of Sm(NiSb)2 were obtained from the Materials Project database (MP-ID: mp-1080567, 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_Sm(NiSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43791046
_cell_length_b   4.43791046
_cell_length_c   9.89688617
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(NiSb)2
_chemical_formula_sum   'Sm2 Ni4 Sb4'
_cell_volume   194.91966055
_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  0.23710017  1.0
  Sm  Sm1  1  0.50000000  -0.00000000  0.76289983  1.0
  Ni  Ni2  1  -0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  -0.00000000  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.62344775  1.0
  Ni  Ni5  1  0.50000000  -0.00000000  0.37655225  1.0
  Sb  Sb6  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb7  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb8  1  0.00000000  0.50000000  0.87440798  1.0
  Sb  Sb9  1  0.50000000  -0.00000000  0.12559202  1.0

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