HfU3Bi2Sb3

High-Entropy Materials HEA

MP-ID: mp-3292519 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

HfU3Bi2Sb3

MP-ID

mp-3292519

Elements

Sites

Density

11.3391

g/cm³

Volume

490.83

Å³

Cell a

9.4705

Cell b

9.4705

Cell c

6.3191

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
18.74	4.7353	1.1	(1,-2,1,0)
18.74	4.7353	2.3	(2,-1,-1,0)
21.67	4.1009	1.3	(2,-2,0,0)
23.48	3.7894	16.3	(2,-1,-1,1)
28.25	3.1595	5.2	(0,0,0,2)
28.80	3.1000	2.7	(3,-1,-2,0)
32.16	2.7831	46.8	(3,-1,-2,1)
32.76	2.7339	83.3	(3,0,-3,0)
34.11	2.6282	100.0	(2,-1,-1,2)
35.88	2.5028	2.6	(2,0,-2,2)
38.00	2.3676	2.7	(4,-2,-2,0)
39.62	2.2747	1.4	(4,-1,-3,0)
40.70	2.2171	2.0	(2,-4,2,1)
40.70	2.2171	4.1	(4,-2,-2,1)
42.22	2.1403	17.4	(4,-1,-3,1)
47.23	1.9245	1.9	(2,-1,-1,3)
48.02	1.8947	28.8	(4,-2,-2,2)
50.62	1.8034	4.1	(5,-3,-2,1)
50.62	1.8034	2.1	(5,-2,-3,1)
51.03	1.7898	1.9	(4,-5,1,0)
51.03	1.7898	3.8	(5,-1,-4,0)
52.53	1.7422	11.8	(3,-1,-2,3)
53.19	1.7220	1.2	(5,-1,-4,1)
56.07	1.6403	2.7	(5,-5,0,0)

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Energy Properties

Formation Energy/atom

-0.58423

eV/atom

Energy/atom

-53.81768

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.8177

eV/atom

Volume/atom

27.27

Å³

c/a Ratio

0.6672

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.2077

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033020

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

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

3.2923

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3379

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.870

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfipj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292519

Reference Citation

The crystal structure and related material properties of HfU3Bi2Sb3 were obtained from the Materials Project database (MP-ID: mp-3292519, 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

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Raw CIF Data

# generated using pymatgen
data_HfU3Bi2Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47050391
_cell_length_b   9.47050497
_cell_length_c   6.31904847
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfU3Bi2Sb3
_chemical_formula_sum   'Hf2 U6 Bi4 Sb6'
_cell_volume   490.82709203
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.50000000  1.0
  Hf  Hf1  1  0.00000000  0.00000000  0.00000000  1.0
  U  U2  1  0.38184447  1.00000000  0.75000000  1.0
  U  U3  1  0.38184447  0.38184447  0.25000000  1.0
  U  U4  1  1.00000000  0.61815553  0.25000000  1.0
  U  U5  1  0.00000000  0.38184447  0.75000000  1.0
  U  U6  1  0.61815553  0.61815553  0.75000000  1.0
  U  U7  1  0.61815553  0.00000000  0.25000000  1.0
  Bi  Bi8  1  0.33333300  0.66666700  0.50000000  1.0
  Bi  Bi9  1  0.66666700  0.33333300  0.00000000  1.0
  Bi  Bi10  1  0.66666700  0.33333300  0.50000000  1.0
  Bi  Bi11  1  0.33333300  0.66666700  0.00000000  1.0
  Sb  Sb12  1  0.73558897  1.00000000  0.75000000  1.0
  Sb  Sb13  1  0.73558897  0.73558897  0.25000000  1.0
  Sb  Sb14  1  0.00000000  0.26441103  0.25000000  1.0
  Sb  Sb15  1  0.00000000  0.73558897  0.75000000  1.0
  Sb  Sb16  1  0.26441103  0.00000000  0.25000000  1.0
  Sb  Sb17  1  0.26441103  0.26441103  0.75000000  1.0

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