Hf2BiB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631558 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Hf2BiB

MP-ID

mp-631558

Elements

Sites

Density

11.8255

g/cm³

Volume

80.99

Å³

Cell a

4.8564

Cell b

4.8564

Cell c

4.8564

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 13)

2θ	d (Å)	I	hkl
22.42	3.9653	21.1	(1,1,1)
25.95	3.4340	15.1	(1,1,0)
37.02	2.4282	100.0	(2,1,1)
43.71	2.0708	11.6	(2,2,1)
45.76	1.9826	4.7	(2,2,2)
53.36	1.7170	17.7	(2,2,0)
58.59	1.5756	5.0	(3,2,2)
60.26	1.5357	6.3	(3,2,1)
66.72	1.4019	36.5	(3,3,2)
71.36	1.3218	3.7	(3,2,0)
78.84	1.2141	11.6	(4,2,2)
83.22	1.1609	3.8	(4,3,2)
84.67	1.1447	3.2	(4,3,3)

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Energy Properties

Formation Energy/atom

0.94247

eV/atom

Energy/atom

-38.09540

eV/atom

Energy above Hull

1.4865

eV/atom

Uncorrected Energy

-6.6027

eV/atom

Volume/atom

20.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0111

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.0216

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.144%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3651

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.723

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

Hf · 0.500

Related Tasks

Related computation task IDs (5)

aaadobnz aaadwoar aaadykym aaaesfai aaafcugl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631558

Reference Citation

The crystal structure and related material properties of Hf2BiB were obtained from the Materials Project database (MP-ID: mp-631558, 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_Hf2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85641927
_cell_length_b   4.85641927
_cell_length_c   4.85641927
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BiB
_chemical_formula_sum   'Hf2 Bi1 B1'
_cell_volume   80.99039629
_cell_formula_units_Z   1
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  0.00000000  1.0
  Hf  Hf1  1  0.75000000  0.75000000  0.75000000  1.0
  Bi  Bi2  1  0.25000000  0.25000000  0.25000000  1.0
  B  B3  1  0.50000000  0.50000000  0.50000000  1.0

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