Sm(NiBi)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978997 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Sm(NiBi)2

MP-ID

mp-978997

Elements

Sites

Density

10.4122

g/cm³

Volume

218.71

Å³

Cell a

4.6401

Cell b

4.6401

Cell c

10.1581

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
8.71	10.1581	1.3	(0,0,1)
17.46	5.0791	9.9	(0,0,2)
21.05	4.2207	3.1	(1,0,1)
26.01	3.4258	10.5	(1,0,2)
26.32	3.3860	21.1	(0,0,3)
27.18	3.2811	10.1	(1,1,0)
28.59	3.1222	52.3	(1,1,1)
32.49	2.7560	100.0	(1,1,2)
32.74	2.7352	61.0	(1,0,3)
35.34	2.5395	2.0	(0,0,4)
38.81	2.3201	85.3	(2,0,0)
40.49	2.2277	1.5	(1,0,4)
42.85	2.1103	4.3	(2,0,2)
44.60	2.0316	1.5	(0,0,5)
45.15	2.0083	39.6	(1,1,4)
47.32	1.9210	4.7	(2,1,2)
47.51	1.9139	18.3	(2,0,3)
48.94	1.8611	18.3	(1,0,5)
51.66	1.7693	33.9	(2,1,3)
53.01	1.7273	2.5	(1,1,5)
53.50	1.7129	2.4	(2,0,4)
56.06	1.6405	29.4	(2,2,0)
57.34	1.6069	1.1	(2,1,4)
57.99	1.5905	6.8	(1,0,6)

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Energy Properties

Formation Energy/atom

-0.29837

eV/atom

Energy/atom

-5.11015

eV/atom

Energy above Hull

0.1133

eV/atom

Uncorrected Energy

-5.1102

eV/atom

Volume/atom

21.87

Å³

c/a Ratio

2.1892

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1654

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000760

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

1.3453

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3218

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.531

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadmzyk aaadsndg aaadxtwo aaaeriuz aaafwzfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978997

Reference Citation

The crystal structure and related material properties of Sm(NiBi)2 were obtained from the Materials Project database (MP-ID: mp-978997, 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(NiBi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64014100
_cell_length_b   4.64014100
_cell_length_c   10.15811400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(NiBi)2
_chemical_formula_sum   'Sm2 Ni4 Bi4'
_cell_volume   218.71342307
_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  0.76986000  1.0
  Sm  Sm1  1  0.50000000  0.00000000  0.23014000  1.0
  Ni  Ni2  1  0.00000000  0.50000000  0.37490900  1.0
  Ni  Ni3  1  0.50000000  0.00000000  0.62509100  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi6  1  0.00000000  0.50000000  0.12548900  1.0
  Bi  Bi7  1  0.50000000  0.00000000  0.87451100  1.0
  Bi  Bi8  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi9  1  0.00000000  0.00000000  0.50000000  1.0

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