ZrGe2Rh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31084 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

ZrGe2Rh

MP-ID

mp-31084

Elements

Sites

Density

8.5516

g/cm³

Volume

790.87

Å³

Cell a

8.0006

Cell b

9.3628

Cell c

10.5579

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
12.64	7.0051	5.0	(0,1,1)
16.79	5.2789	1.2	(0,0,2)
18.96	4.6814	4.6	(0,2,0)
20.76	4.2796	6.7	(0,2,1)
22.22	4.0003	9.9	(2,0,0)
25.64	3.4738	1.4	(2,1,1)
29.60	3.0181	1.8	(2,1,2)
30.59	2.9224	1.6	(2,2,1)
33.35	2.6865	1.2	(0,3,2)
33.60	2.6669	6.9	(3,0,0)
33.96	2.6395	1.0	(0,0,4)
34.02	2.6352	3.4	(2,2,2)
35.33	2.5404	41.3	(0,1,4)
36.04	2.4924	1.4	(3,1,1)
37.53	2.3964	90.1	(2,3,1)
37.79	2.3804	6.6	(3,0,2)
38.46	2.3407	12.1	(0,4,0)
38.56	2.3350	52.3	(0,3,3)
38.86	2.3173	1.3	(3,2,0)
39.04	2.3070	8.5	(3,1,2)
39.15	2.3011	100.0	(2,2,3)
39.43	2.2852	30.4	(0,4,1)
39.83	2.2634	11.3	(3,2,1)
40.97	2.2031	64.6	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.75375

eV/atom

Energy/atom

-19.41124

eV/atom

Energy above Hull

0.0054

eV/atom

Uncorrected Energy

-19.4112

eV/atom

Volume/atom

16.48

Å³

c/a Ratio

1.3196

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

Ge · 0.500

Element Family

PostTransition-Noble

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

0.5045

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.541%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3512

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.078

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.505

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Related Tasks

Related computation task IDs (1)

aaagaiac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31084

Reference Citation

The crystal structure and related material properties of ZrGe2Rh were obtained from the Materials Project database (MP-ID: mp-31084, 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_ZrGe2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00063985
_cell_length_b   9.36279967
_cell_length_c   10.55785229
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe2Rh
_chemical_formula_sum   'Zr12 Ge24 Rh12'
_cell_volume   790.87169734
_cell_formula_units_Z   12
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  0.75422134  0.32955624  0.04763363  1.0
  Zr  Zr1  1  0.75422134  0.82955624  0.45236637  1.0
  Zr  Zr2  1  0.75422134  0.67044376  0.95236637  1.0
  Zr  Zr3  1  -0.00000000  0.66316099  0.68207579  1.0
  Zr  Zr4  1  0.24577866  0.82955624  0.45236637  1.0
  Zr  Zr5  1  0.24577866  0.32955624  0.04763363  1.0
  Zr  Zr6  1  -0.00000000  0.16316099  0.81792421  1.0
  Zr  Zr7  1  0.24577866  0.67044376  0.95236637  1.0
  Zr  Zr8  1  0.24577866  0.17044376  0.54763363  1.0
  Zr  Zr9  1  0.75422134  0.17044376  0.54763363  1.0
  Zr  Zr10  1  -0.00000000  0.83683901  0.18207579  1.0
  Zr  Zr11  1  -0.00000000  0.33683901  0.31792421  1.0
  Ge  Ge12  1  0.34824749  0.65658508  0.68256495  1.0
  Ge  Ge13  1  0.50000000  0.95571138  0.61189819  1.0
  Ge  Ge14  1  -0.00000000  0.04089703  0.38574721  1.0
  Ge  Ge15  1  0.34824749  0.34341492  0.31743505  1.0
  Ge  Ge16  1  -0.00000000  0.54089703  0.11425279  1.0
  Ge  Ge17  1  -0.00000000  0.45910297  0.88574721  1.0
  Ge  Ge18  1  0.50000000  0.86476220  0.90403515  1.0
  Ge  Ge19  1  0.65175251  0.34341492  0.31743505  1.0
  Ge  Ge20  1  0.65175251  0.84341492  0.18256495  1.0
  Ge  Ge21  1  -0.00000000  0.95910297  0.61425279  1.0
  Ge  Ge22  1  -0.00000000  0.63217251  0.39885216  1.0
  Ge  Ge23  1  0.50000000  0.04428862  0.38810181  1.0
  Ge  Ge24  1  0.50000000  0.36476220  0.59596485  1.0
  Ge  Ge25  1  0.50000000  0.13523780  0.09596485  1.0
  Ge  Ge26  1  0.50000000  0.54428862  0.11189819  1.0
  Ge  Ge27  1  0.65175251  0.65658508  0.68256495  1.0
  Ge  Ge28  1  0.65175251  0.15658508  0.81743505  1.0
  Ge  Ge29  1  0.34824749  0.15658508  0.81743505  1.0
  Ge  Ge30  1  -0.00000000  0.13217251  0.10114784  1.0
  Ge  Ge31  1  -0.00000000  0.86782749  0.89885216  1.0
  Ge  Ge32  1  0.50000000  0.45571138  0.88810181  1.0
  Ge  Ge33  1  0.34824749  0.84341492  0.18256495  1.0
  Ge  Ge34  1  0.50000000  0.63523780  0.40403515  1.0
  Ge  Ge35  1  -0.00000000  0.36782749  0.60114784  1.0
  Rh  Rh36  1  0.74799034  0.40367991  0.75354914  1.0
  Rh  Rh37  1  0.24880410  0.00000000  0.00000000  1.0
  Rh  Rh38  1  0.74799034  0.59632009  0.24645086  1.0
  Rh  Rh39  1  0.75119590  0.00000000  0.00000000  1.0
  Rh  Rh40  1  0.74799034  0.90367991  0.74645086  1.0
  Rh  Rh41  1  0.74799034  0.09632009  0.25354914  1.0
  Rh  Rh42  1  0.25200966  0.40367991  0.75354914  1.0
  Rh  Rh43  1  0.25200966  0.59632009  0.24645086  1.0
  Rh  Rh44  1  0.24880410  0.50000000  0.50000000  1.0
  Rh  Rh45  1  0.75119590  0.50000000  0.50000000  1.0
  Rh  Rh46  1  0.25200966  0.90367991  0.74645086  1.0
  Rh  Rh47  1  0.25200966  0.09632009  0.25354914  1.0

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