HfBe2Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631510 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HfBe2Bi

MP-ID

mp-631510

Elements

Sites

Density

8.9749

g/cm³

Volume

75.02

Å³

Cell a

4.7341

Cell b

4.7341

Cell c

4.7341

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 9)

2θ	d (Å)	I	hkl
23.01	3.8654	100.0	(1,1,1)
38.01	2.3671	95.8	(2,1,1)
44.90	2.0186	53.9	(2,2,1)
54.85	1.6738	16.8	(2,2,0)
60.25	1.5360	22.9	(3,2,2)
68.68	1.3666	34.8	(3,3,2)
73.50	1.2885	17.2	(3,3,3)
81.29	1.1835	11.2	(4,2,2)
85.88	1.1317	17.9	(4,3,2)

Get direct link

Energy Properties

Formation Energy/atom

0.84976

eV/atom

Energy/atom

-4.48175

eV/atom

Energy above Hull

1.0435

eV/atom

Uncorrected Energy

-4.4818

eV/atom

Volume/atom

18.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

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

65.9416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.497%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2585

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.202

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

Be-rich Multi-Component

Matrix Element

Be · 0.500

Related Tasks

Related computation task IDs (5)

aaadnvsy aaadwjrj aaadyjrs aaaeojzh aaafjdfp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631510

Reference Citation

The crystal structure and related material properties of HfBe2Bi were obtained from the Materials Project database (MP-ID: mp-631510, 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_HfBe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73412657
_cell_length_b   4.73412657
_cell_length_c   4.73412657
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Bi
_chemical_formula_sum   'Hf1 Be2 Bi1'
_cell_volume   75.02475686
_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  0.25000000  0.25000000  0.25000000  1.0
  Be  Be1  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be2  1  0.75000000  0.75000000  0.75000000  1.0
  Bi  Bi3  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link