UBiSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980664 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

UBiSb

MP-ID

mp-980664

Elements

Sites

Density

10.9591

g/cm³

Volume

172.36

Å³

Cell a

4.4197

Cell b

4.4197

Cell c

8.8240

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
10.02	8.8240	11.4	(0,0,1)
22.50	3.9517	23.2	(1,0,1)
28.56	3.1252	9.2	(1,1,0)
30.34	2.9459	90.8	(1,1,1)
30.39	2.9413	45.9	(0,0,3)
35.19	2.5502	100.0	(1,1,2)
36.70	2.4486	18.7	(1,0,3)
40.84	2.2098	54.6	(2,0,0)
40.91	2.2060	3.9	(0,0,4)
42.16	2.1436	1.8	(2,0,1)
42.19	2.1419	1.6	(1,1,3)
45.98	1.9738	4.9	(1,0,4)
47.12	1.9287	7.3	(2,1,1)
50.65	1.8022	8.0	(1,1,4)
51.74	1.7668	42.5	(2,0,3)
56.06	1.6405	11.3	(2,1,3)
56.12	1.6390	3.8	(1,0,5)
59.12	1.5626	18.8	(2,2,0)
59.18	1.5612	5.5	(2,0,4)
60.22	1.5367	20.5	(1,1,5)
63.16	1.4721	4.1	(2,1,4)
63.23	1.4707	2.4	(0,0,6)
64.08	1.4531	1.6	(3,0,1)
66.95	1.3976	1.6	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.36271

eV/atom

Energy/atom

-55.07958

eV/atom

Energy above Hull

0.0618

eV/atom

Uncorrected Energy

-6.5329

eV/atom

Volume/atom

28.73

Å³

c/a Ratio

1.9965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3343

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

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

19.5490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.655%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3090

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.444

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.388

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Related Tasks

Related computation task IDs (5)

aaadmidt aaadstay aaadxsbp aaaeukpi aaafjiqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980664

Reference Citation

The crystal structure and related material properties of UBiSb were obtained from the Materials Project database (MP-ID: mp-980664, 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_UBiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41965100
_cell_length_b   4.41965100
_cell_length_c   8.82400900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UBiSb
_chemical_formula_sum   'U2 Bi2 Sb2'
_cell_volume   172.36214702
_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
  U  U0  1  0.00000000  0.50000000  0.29350400  1.0
  U  U1  1  0.50000000  0.00000000  0.70649600  1.0
  Bi  Bi2  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb4  1  0.00000000  0.50000000  0.64700100  1.0
  Sb  Sb5  1  0.50000000  0.00000000  0.35299900  1.0

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