Hf2GaH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202407 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Hf2GaH

MP-ID

mp-3202407

Elements

Sites

Density

11.8835

g/cm³

Volume

119.53

Å³

Cell a

5.4210

Cell b

5.4210

Cell c

5.4210

α Angle

104.52

β Angle

104.52

γ Angle

119.91

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
18.91	4.6927	1.1	(0,0,1)
26.87	3.3182	3.9	(1,-1,1)
33.00	2.7141	14.8	(1,1,-1)
34.44	2.6041	100.0	(2,-1,0)
38.31	2.3494	7.7	(2,0,-1)
38.31	2.3494	7.7	(1,1,-2)
38.36	2.3463	5.2	(0,0,2)
43.06	2.1008	19.4	(2,0,0)
43.10	2.0986	25.0	(1,-1,2)
55.34	1.6602	1.2	(3,-1,0)
55.34	1.6602	3.0	(3,-1,-2)
59.06	1.5642	5.7	(0,0,3)
59.87	1.5449	5.2	(3,0,-1)
59.87	1.5449	15.5	(3,0,-2)
59.94	1.5432	7.8	(3,-2,1)
59.94	1.5432	7.8	(3,-2,-2)
62.60	1.4840	1.8	(1,-1,3)
62.60	1.4840	1.8	(1,-1,-3)
66.00	1.4156	2.3	(3,-1,1)
66.00	1.4156	2.3	(1,-3,3)
66.00	1.4156	4.5	(3,-1,-3)
69.24	1.3570	4.2	(2,2,-2)
69.34	1.3552	4.0	(4,-2,-1)
69.34	1.3552	12.1	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.62421

eV/atom

Energy/atom

-26.92439

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9244

eV/atom

Volume/atom

14.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

5d-TM

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

1.5576

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.387%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3785

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.394

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.500

Related Tasks

Related computation task IDs (1)

aaahafhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202407

Reference Citation

The crystal structure and related material properties of Hf2GaH were obtained from the Materials Project database (MP-ID: mp-3202407, 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_Hf2GaH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42097981
_cell_length_b   5.42097908
_cell_length_c   5.42097925
_cell_angle_alpha   104.51644488
_cell_angle_beta   104.51643398
_cell_angle_gamma   119.91299802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GaH
_chemical_formula_sum   'Hf4 Ga2 H2'
_cell_volume   119.53197132
_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  0.16077852  0.66077852  0.82155804  1.0
  Hf  Hf1  1  0.83922148  0.33922148  0.17844196  1.0
  Hf  Hf2  1  0.33922148  0.16077852  0.50000000  1.0
  Hf  Hf3  1  0.66077852  0.83922148  0.50000000  1.0
  Ga  Ga4  1  0.25000000  0.25000000  0.00000000  1.0
  Ga  Ga5  1  0.75000000  0.75000000  0.00000000  1.0
  H  H6  1  0.75000000  0.25000000  0.50000000  1.0
  H  H7  1  0.25000000  0.75000000  0.50000000  1.0

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