Hf4CrBi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203185 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Hf4CrBi2

MP-ID

mp-3203185

Elements

Sites

Density

12.0765

g/cm³

Volume

325.58

Å³

Cell a

8.2109

Cell b

8.2109

Cell c

8.2109

α Angle

96.25

β Angle

96.25

γ Angle

141.46

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
11.42	7.7509	15.4	(0,0,1)
16.17	5.4807	5.0	(1,-1,1)
22.95	3.8755	12.0	(0,0,2)
24.49	3.6355	19.1	(2,-1,0)
32.68	2.7404	21.2	(2,-2,2)
33.06	2.7097	59.8	(1,1,-1)
33.81	2.6515	65.0	(1,0,2)
33.81	2.6515	65.0	(3,-2,-1)
34.72	2.5836	4.2	(0,0,3)
34.72	2.5836	4.2	(3,-3,0)
36.66	2.4511	10.8	(1,-1,3)
37.01	2.4290	6.5	(2,0,0)
37.69	2.3868	100.0	(2,-1,2)
40.63	2.2207	12.5	(3,-1,-1)
42.03	2.1497	12.6	(2,-2,3)
42.34	2.1348	1.6	(3,-1,0)
44.58	2.0323	10.5	(3,-2,2)
44.58	2.0323	3.5	(2,-3,-2)
46.89	1.9377	5.8	(0,0,4)
47.17	1.9268	24.0	(3,-1,1)
47.73	1.9055	5.0	(2,-1,3)
48.42	1.8799	2.4	(1,-1,4)
48.70	1.8699	12.0	(4,-2,-1)
50.19	1.8177	3.2	(4,-2,0)

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Energy Properties

Formation Energy/atom

-0.25072

eV/atom

Energy/atom

-44.91980

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.9198

eV/atom

Volume/atom

23.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.7045

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.086%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3170

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.571

Related Tasks

Related computation task IDs (1)

aaahagll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203185

Reference Citation

The crystal structure and related material properties of Hf4CrBi2 were obtained from the Materials Project database (MP-ID: mp-3203185, 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_Hf4CrBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21092506
_cell_length_b   8.21092474
_cell_length_c   8.21092522
_cell_angle_alpha   96.25237154
_cell_angle_beta   96.25236950
_cell_angle_gamma   141.46097672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4CrBi2
_chemical_formula_sum   'Hf8 Cr2 Bi4'
_cell_volume   325.58073331
_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  0.08006842  0.19231398  0.27238140  1.0
  Hf  Hf1  1  0.91993158  0.80768602  0.72761860  1.0
  Hf  Hf2  1  0.80768602  0.08006842  0.88775344  1.0
  Hf  Hf3  1  0.41993158  0.69231398  0.11224656  1.0
  Hf  Hf4  1  0.19231398  0.91993158  0.11224656  1.0
  Hf  Hf5  1  0.58006842  0.30768602  0.88775344  1.0
  Hf  Hf6  1  0.69231398  0.58006842  0.27238140  1.0
  Hf  Hf7  1  0.30768602  0.41993158  0.72761860  1.0
  Cr  Cr8  1  0.25000000  0.25000000  0.00000000  1.0
  Cr  Cr9  1  0.75000000  0.75000000  0.00000000  1.0
  Bi  Bi10  1  0.13946831  0.63946831  0.77893561  1.0
  Bi  Bi11  1  0.86053169  0.36053169  0.22106439  1.0
  Bi  Bi12  1  0.36053169  0.13946831  0.50000000  1.0
  Bi  Bi13  1  0.63946831  0.86053169  0.50000000  1.0

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