Hf2GeH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202556 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Hf2GeH

MP-ID

mp-3202556

Elements

Sites

Density

12.1664

g/cm³

Volume

117.55

Å³

Cell a

5.3761

Cell b

5.3761

Cell c

5.3761

α Angle

105.34

β Angle

105.34

γ Angle

118.10

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
27.36	3.2603	2.3	(1,-1,1)
27.36	3.2603	2.3	(1,-1,-1)
32.38	2.7648	18.1	(1,1,-1)
34.78	2.5794	100.0	(2,-1,-1)
34.78	2.5794	14.3	(0,1,1)
37.95	2.3711	9.3	(2,0,-1)
37.95	2.3711	9.3	(0,2,-1)
39.07	2.3054	3.1	(2,-2,0)
39.07	2.3054	3.1	(0,0,2)
42.89	2.1086	12.1	(2,0,-2)
42.89	2.1086	12.1	(0,2,-2)
43.91	2.0620	14.0	(2,-2,1)
43.91	2.0620	14.0	(1,-1,2)
55.60	1.6529	3.3	(3,-1,0)
55.60	1.6529	1.3	(1,-3,0)
59.31	1.5580	12.5	(3,0,-2)
59.31	1.5580	12.5	(2,1,0)
60.21	1.5369	3.2	(3,-3,0)
60.21	1.5369	3.2	(0,0,3)
60.93	1.5205	4.5	(3,-2,1)
60.93	1.5205	13.6	(2,-3,2)
63.84	1.4580	3.0	(3,-3,1)
66.60	1.4042	2.5	(3,-1,-3)
66.60	1.4042	5.1	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.72704

eV/atom

Energy/atom

-27.63452

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6345

eV/atom

Volume/atom

14.69

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

0.9740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.923%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4081

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.839

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)

aaahafng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202556

Reference Citation

The crystal structure and related material properties of Hf2GeH were obtained from the Materials Project database (MP-ID: mp-3202556, 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_Hf2GeH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37609895
_cell_length_b   5.37609797
_cell_length_c   5.37609820
_cell_angle_alpha   105.33547304
_cell_angle_beta   105.33547641
_cell_angle_gamma   118.10310802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GeH
_chemical_formula_sum   'Hf4 Ge2 H2'
_cell_volume   117.54934226
_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  0.16166679  0.66166679  0.82333459  1.0
  Hf  Hf1  1  0.83833321  0.33833321  0.17666541  1.0
  Hf  Hf2  1  0.33833321  0.16166679  0.50000000  1.0
  Hf  Hf3  1  0.66166679  0.83833321  0.50000000  1.0
  Ge  Ge4  1  0.25000000  0.25000000  0.00000000  1.0
  Ge  Ge5  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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