HfGeB2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631549 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HfGeB2

MP-ID

mp-631549

Elements

Sites

Density

8.1875

g/cm³

Volume

55.32

Å³

Cell a

4.2769

Cell b

4.2769

Cell c

4.2769

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 10)

2θ	d (Å)	I	hkl
25.51	3.4921	100.0	(1,1,1)
29.54	3.0242	16.1	(1,1,0)
42.26	2.1384	87.0	(2,1,1)
50.01	1.8237	50.4	(2,2,1)
52.40	1.7460	4.6	(2,2,2)
61.31	1.5121	14.3	(2,2,0)
67.50	1.3876	20.7	(3,2,2)
69.50	1.3525	6.0	(3,2,1)
77.28	1.2346	29.2	(3,3,2)
82.95	1.1640	15.8	(3,3,3)

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Energy Properties

Formation Energy/atom

1.23175

eV/atom

Energy/atom

-17.19728

eV/atom

Energy above Hull

2.0454

eV/atom

Uncorrected Energy

-5.7028

eV/atom

Volume/atom

13.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

0.7197

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3163

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.271

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

B · 0.500

Related Tasks

Related computation task IDs (5)

aaadbofd aaadoaze aaadwoaf aaaesepo aaafxeua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631549

Reference Citation

The crystal structure and related material properties of HfGeB2 were obtained from the Materials Project database (MP-ID: mp-631549, 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…

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Raw CIF Data

# generated using pymatgen
data_HfGeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27687173
_cell_length_b   4.27687173
_cell_length_c   4.27687173
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGeB2
_chemical_formula_sum   'Hf1 Ge1 B2'
_cell_volume   55.31764424
_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  0.75000000  0.75000000  0.75000000  1.0
  Ge  Ge1  1  0.50000000  0.50000000  0.50000000  1.0
  B  B2  1  0.00000000  0.00000000  0.00000000  1.0
  B  B3  1  0.25000000  0.25000000  0.25000000  1.0

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