Zr5(In2Rh)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-632693 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Zr5(In2Rh)2

MP-ID

mp-632693

Elements

Sites

Density

8.2141

g/cm³

Volume

453.32

Å³

Cell a

3.4151

Cell b

7.6065

Cell c

17.4511

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
10.14	8.7255	5.6	(0,0,2)
12.70	6.9729	1.1	(0,1,1)
19.21	4.6207	1.4	(0,1,3)
23.51	3.7845	3.4	(0,1,4)
26.09	3.4151	7.3	(1,0,0)
28.06	3.1802	2.4	(1,0,2)
30.47	2.9341	4.0	(1,1,2)
31.20	2.8668	3.2	(0,2,4)
32.60	2.7464	7.5	(1,1,3)
32.97	2.7167	13.0	(0,1,6)
33.32	2.6892	20.3	(1,0,4)
34.89	2.5715	1.9	(0,2,5)
35.32	2.5410	10.5	(1,2,0)
35.40	2.5354	100.0	(1,1,4)
35.71	2.5145	5.9	(1,2,1)
35.79	2.5091	25.1	(0,3,1)
36.84	2.4397	81.2	(1,2,2)
36.92	2.4348	42.1	(0,3,2)
37.98	2.3690	44.9	(0,1,7)
38.67	2.3285	45.1	(1,2,3)
38.74	2.3243	3.0	(0,3,3)
38.74	2.3242	27.1	(1,1,5)
38.98	2.3104	39.6	(0,2,6)
40.75	2.2143	8.5	(1,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-0.64998

eV/atom

Energy/atom

-23.58960

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5896

eV/atom

Volume/atom

20.61

Å³

c/a Ratio

5.1100

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

Zr · 0.455

Element Family

4d-TM

Solute Fraction

0.545

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0362

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6150

J/mol·K

Ω Parameter

0.6958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.389%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3530

smaller = more stable mixing

VEC

4.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.945

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9432

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.659

Family

Zr-based Alloy

Matrix Element

Zr · 0.455

Related Tasks

Related computation task IDs (4)

aaadmfnm aaadriki aaaepteu aaagabjs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632693

Reference Citation

The crystal structure and related material properties of Zr5(In2Rh)2 were obtained from the Materials Project database (MP-ID: mp-632693, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr5(In2Rh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41506431
_cell_length_b   7.60646568
_cell_length_c   17.45105059
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5(In2Rh)2
_chemical_formula_sum   'Zr10 In8 Rh4'
_cell_volume   453.31842796
_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  0.00000000  0.13675326  0.91909547  1.0
  Zr  Zr1  1  0.00000000  0.75801186  0.77781057  1.0
  Zr  Zr2  1  -0.00000000  0.63675326  0.58090453  1.0
  Zr  Zr3  1  0.00000000  0.25801186  0.72218943  1.0
  Zr  Zr4  1  -0.00000000  0.36324674  0.41909547  1.0
  Zr  Zr5  1  0.00000000  0.24198814  0.22218943  1.0
  Zr  Zr6  1  -0.00000000  -0.00000000  0.50000000  1.0
  Zr  Zr7  1  -0.00000000  0.74198814  0.27781057  1.0
  Zr  Zr8  1  0.00000000  0.50000000  -0.00000000  1.0
  Zr  Zr9  1  -0.00000000  0.86324674  0.08090453  1.0
  In  In10  1  0.50000000  0.80032210  0.93243233  1.0
  In  In11  1  0.50000000  0.56205280  0.14983895  1.0
  In  In12  1  0.50000000  0.43794720  0.85016105  1.0
  In  In13  1  0.50000000  0.06205280  0.35016105  1.0
  In  In14  1  0.50000000  0.30032210  0.56756767  1.0
  In  In15  1  0.50000000  0.93794720  0.64983895  1.0
  In  In16  1  0.50000000  0.69967790  0.43243233  1.0
  In  In17  1  0.50000000  0.19967790  0.06756767  1.0
  Rh  Rh18  1  0.50000000  0.55085778  0.69308434  1.0
  Rh  Rh19  1  0.50000000  0.44914222  0.30691566  1.0
  Rh  Rh20  1  0.50000000  0.05085778  0.80691566  1.0
  Rh  Rh21  1  0.50000000  0.94914222  0.19308434  1.0

Get direct link