HfU3Bi5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295938 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

HfU3Bi5

MP-ID

mp-3295938

Elements

Sites

Density

12.4828

g/cm³

Volume

515.47

Å³

Cell a

9.6336

Cell b

9.6336

Cell c

6.4136

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
23.09	3.8515	1.0	(2,-1,-1,1)
27.82	3.2068	10.4	(0,0,0,2)
28.30	3.1533	5.2	(3,-1,-2,0)
31.62	2.8298	47.1	(3,-1,-2,1)
31.62	2.8298	23.5	(2,1,-3,1)
32.19	2.7810	55.1	(3,-3,0,0)
32.19	2.7810	27.5	(3,0,-3,0)
33.57	2.6693	100.0	(2,-1,-1,2)
37.34	2.4084	1.4	(4,-2,-2,0)
39.99	2.2547	2.6	(4,-2,-2,1)
40.10	2.2484	2.1	(3,-1,-2,2)
41.49	2.1766	19.1	(4,-1,-3,1)
43.05	2.1010	1.8	(3,0,-3,2)
43.38	2.0857	2.3	(4,0,-4,0)
47.20	1.9258	27.9	(4,-2,-2,2)
49.71	1.8341	12.2	(5,-2,-3,1)
50.11	1.8206	1.9	(5,-4,-1,0)
50.11	1.8206	3.9	(5,-1,-4,0)
51.66	1.7695	12.3	(3,-1,-2,3)
51.66	1.7695	6.1	(2,1,-3,3)
52.33	1.7484	2.5	(4,-4,0,2)
52.33	1.7484	1.3	(4,0,-4,2)
55.04	1.6686	1.2	(5,-5,0,0)
55.04	1.6686	2.5	(5,0,-5,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.37728

eV/atom

Energy/atom

-64.54271

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-64.5427

eV/atom

Volume/atom

28.64

Å³

c/a Ratio

0.6658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.6224

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

4.6778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3288

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295938

Reference Citation

The crystal structure and related material properties of HfU3Bi5 were obtained from the Materials Project database (MP-ID: mp-3295938, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HfU3Bi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63355347
_cell_length_b   9.63355367
_cell_length_c   6.41358367
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfU3Bi5
_chemical_formula_sum   'Hf2 U6 Bi10'
_cell_volume   515.47119574
_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  0.38571235  0.00000000  0.75000000  1.0
  U  U3  1  0.38571235  0.38571235  0.25000000  1.0
  U  U4  1  1.00000000  0.61428765  0.25000000  1.0
  U  U5  1  0.00000000  0.38571235  0.75000000  1.0
  U  U6  1  0.61428765  0.61428765  0.75000000  1.0
  U  U7  1  0.61428765  1.00000000  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
  Bi  Bi12  1  0.73455269  1.00000000  0.75000000  1.0
  Bi  Bi13  1  0.73455269  0.73455269  0.25000000  1.0
  Bi  Bi14  1  0.00000000  0.26544731  0.25000000  1.0
  Bi  Bi15  1  1.00000000  0.73455269  0.75000000  1.0
  Bi  Bi16  1  0.26544731  0.00000000  0.25000000  1.0
  Bi  Bi17  1  0.26544731  0.26544731  0.75000000  1.0

Get direct link