Zr2(Ga3Rh)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293025 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Zr2(Ga3Rh)3

MP-ID

mp-3293025

Elements

Sites

Density

8.4514

g/cm³

Volume

439.59

Å³

Cell a

7.3992

Cell b

7.3992

Cell c

9.2656

α Angle

90.00

β Angle

90.00

γ Angle

119.94

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
19.16	4.6328	11.3	(0,0,0,2)
24.03	3.7032	3.3	(1,1,-2,0)
24.05	3.6996	3.6	(1,-2,1,0)
24.05	3.6996	3.6	(2,-1,-1,0)
27.83	3.2060	1.1	(2,0,-2,0)
27.86	3.2029	3.2	(2,-2,0,0)
29.48	3.0298	8.9	(2,0,-2,1)
30.91	2.8926	8.7	(1,1,-2,2)
30.93	2.8909	15.7	(2,-1,-1,2)
34.01	2.6363	2.9	(2,0,-2,2)
34.03	2.6346	8.9	(2,-2,0,2)
37.09	2.4242	6.2	(2,1,-3,0)
37.13	2.4215	6.4	(3,-2,-1,0)
37.93	2.3719	49.1	(1,1,-2,3)
37.95	2.3709	100.0	(2,-1,-1,3)
38.38	2.3453	7.4	(2,1,-3,1)
38.41	2.3437	19.1	(3,-1,-2,1)
38.88	2.3164	22.9	(0,0,0,4)
40.56	2.2243	4.5	(2,0,-2,3)
42.07	2.1479	10.9	(2,1,-3,2)
42.11	2.1460	14.6	(3,-2,-1,2)
42.29	2.1374	96.0	(3,0,-3,0)
42.33	2.1353	48.1	(3,-3,0,0)
46.23	1.9639	14.8	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

-0.66770

eV/atom

Energy/atom

-16.44579

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4458

eV/atom

Volume/atom

15.70

Å³

c/a Ratio

1.2523

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

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.4243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.393%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2815

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.609

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.643

Related Tasks

Related computation task IDs (1)

aaahfjiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293025

Reference Citation

The crystal structure and related material properties of Zr2(Ga3Rh)3 were obtained from the Materials Project database (MP-ID: mp-3293025, 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_Zr2(Ga3Rh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39915524
_cell_length_b   7.39915580
_cell_length_c   9.26560688
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.93512232
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2(Ga3Rh)3
_chemical_formula_sum   'Zr4 Ga18 Rh6'
_cell_volume   439.59461387
_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  0.99529100  0.66919181  0.25000000  1.0
  Zr  Zr1  1  0.00470900  0.33080819  0.75000000  1.0
  Zr  Zr2  1  0.66919181  0.99529100  0.25000000  1.0
  Zr  Zr3  1  0.33080819  0.00470900  0.75000000  1.0
  Ga  Ga4  1  0.33257332  0.33257432  0.57368274  1.0
  Ga  Ga5  1  0.66742568  0.66742668  0.42631726  1.0
  Ga  Ga6  1  0.66742568  0.66742668  0.07368274  1.0
  Ga  Ga7  1  0.33257332  0.33257432  0.92631726  1.0
  Ga  Ga8  1  0.33446544  0.55040363  0.25000000  1.0
  Ga  Ga9  1  0.66553456  0.44959637  0.75000000  1.0
  Ga  Ga10  1  0.55040363  0.33446544  0.25000000  1.0
  Ga  Ga11  1  0.44959637  0.66553456  0.75000000  1.0
  Ga  Ga12  1  0.99814251  0.33388093  0.07906282  1.0
  Ga  Ga13  1  0.00185749  0.66611907  0.92093718  1.0
  Ga  Ga14  1  0.00185749  0.66611907  0.57906282  1.0
  Ga  Ga15  1  0.33388093  0.99814251  0.42093718  1.0
  Ga  Ga16  1  0.99814251  0.33388093  0.42093718  1.0
  Ga  Ga17  1  0.66611907  0.00185749  0.57906282  1.0
  Ga  Ga18  1  0.66611907  0.00185749  0.92093718  1.0
  Ga  Ga19  1  0.33388093  0.99814251  0.07906282  1.0
  Ga  Ga20  1  0.12527364  0.12527364  0.25000000  1.0
  Ga  Ga21  1  0.87472636  0.87472636  0.75000000  1.0
  Rh  Rh22  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh23  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh24  1  0.67218983  0.32781017  0.00000000  1.0
  Rh  Rh25  1  0.32781017  0.67218983  0.00000000  1.0
  Rh  Rh26  1  0.32781017  0.67218983  0.50000000  1.0
  Rh  Rh27  1  0.67218983  0.32781017  0.50000000  1.0

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