Zr2GeH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201958 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Zr2GeH

MP-ID

mp-3201958

Elements

Sites

Density

6.8519

g/cm³

Volume

124.13

Å³

Cell a

5.4763

Cell b

5.4763

Cell c

5.4763

α Angle

105.23

β Angle

105.23

γ Angle

118.34

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
18.87	4.7024	1.9	(1,-1,0)
18.87	4.7024	1.9	(0,0,1)
31.88	2.8067	14.3	(1,1,-1)
34.12	2.6280	100.0	(2,-1,-1)
34.12	2.6280	60.0	(0,1,-2)
37.31	2.4101	49.1	(2,0,-1)
38.28	2.3512	9.3	(2,-2,0)
38.28	2.3512	9.3	(0,0,2)
42.13	2.1448	55.8	(2,0,-2)
43.01	2.1030	61.0	(2,-2,1)
50.65	1.8024	1.5	(3,-1,-1)
58.26	1.5838	20.5	(3,0,-2)
58.26	1.5838	12.3	(3,0,-1)
58.92	1.5675	2.4	(3,-3,0)
58.92	1.5675	2.4	(0,0,3)
59.64	1.5502	6.0	(3,-2,-2)
59.64	1.5502	15.1	(3,-2,1)
59.64	1.5502	3.0	(2,-1,2)
62.45	1.4870	5.3	(3,-3,1)
62.45	1.4870	5.3	(1,-1,3)
65.22	1.4304	15.4	(3,-1,-3)
65.22	1.4304	5.1	(3,-1,1)
66.64	1.4034	9.3	(2,2,-2)
68.57	1.3685	16.6	(4,-2,-1)

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Energy Properties

Formation Energy/atom

-0.83305

eV/atom

Energy/atom

-16.53972

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5397

eV/atom

Volume/atom

15.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

4d-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

0.7077

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3933

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.737

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201958

Reference Citation

The crystal structure and related material properties of Zr2GeH were obtained from the Materials Project database (MP-ID: mp-3201958, 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_Zr2GeH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47633984
_cell_length_b   5.47633997
_cell_length_c   5.47633959
_cell_angle_alpha   105.22862382
_cell_angle_beta   105.22863257
_cell_angle_gamma   118.33705012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeH
_chemical_formula_sum   'Zr4 Ge2 H2'
_cell_volume   124.12766010
_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
  Zr  Zr0  1  0.16167683  0.66167683  0.82335466  1.0
  Zr  Zr1  1  0.83832317  0.33832317  0.17664534  1.0
  Zr  Zr2  1  0.33832317  0.16167683  0.50000000  1.0
  Zr  Zr3  1  0.66167683  0.83832317  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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