Pa2ZnRh5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292951 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Pa2ZnRh5

MP-ID

mp-3292951

Elements

Sites

Density

13.1143

g/cm³

Volume

263.88

Å³

Cell a

4.1009

Cell b

5.7139

Cell c

11.2614

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
15.74	5.6307	1.8	(0,0,2)
17.40	5.0955	3.9	(0,1,1)
21.67	4.1009	15.1	(1,0,0)
22.16	4.0106	19.9	(0,1,2)
31.19	2.8673	16.2	(1,1,2)
31.31	2.8570	3.9	(0,2,0)
31.78	2.8154	5.1	(0,0,4)
32.33	2.7692	2.5	(0,2,1)
35.55	2.5254	3.9	(0,1,4)
36.04	2.4918	4.5	(1,1,3)
38.40	2.3442	83.4	(1,2,0)
38.80	2.3210	100.0	(1,0,4)
39.26	2.2950	24.1	(1,2,1)
39.64	2.2734	9.7	(0,2,3)
42.02	2.1504	3.9	(1,1,4)
44.17	2.0505	36.5	(2,0,0)
45.22	2.0053	49.9	(0,2,4)
45.63	1.9883	1.1	(1,2,3)
49.96	1.8257	5.2	(2,1,2)
50.67	1.8015	3.7	(1,2,4)
51.23	1.7832	1.8	(0,1,6)
51.68	1.7687	5.8	(0,2,5)
53.68	1.7075	1.9	(1,3,1)
53.99	1.6985	2.6	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.94032

eV/atom

Energy/atom

-36.35329

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.3533

eV/atom

Volume/atom

16.49

Å³

c/a Ratio

2.7461

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

Rh · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

5.8966

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3561

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.546

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.625

Related Tasks

Related computation task IDs (1)

aaahfjfz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292951

Reference Citation

The crystal structure and related material properties of Pa2ZnRh5 were obtained from the Materials Project database (MP-ID: mp-3292951, 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_Pa2ZnRh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10090589
_cell_length_b   5.71390373
_cell_length_c   11.26141501
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa2ZnRh5
_chemical_formula_sum   'Pa4 Zn2 Rh10'
_cell_volume   263.87951996
_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
  Pa  Pa0  1  0.50000000  0.29551128  0.13543581  1.0
  Pa  Pa1  1  0.50000000  0.70448872  0.86456419  1.0
  Pa  Pa2  1  0.50000000  0.79551128  0.36456419  1.0
  Pa  Pa3  1  0.50000000  0.20448872  0.63543581  1.0
  Zn  Zn4  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn5  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh6  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh7  1  0.00000000  0.50000000  0.00000000  1.0
  Rh  Rh8  1  0.00000000  0.04691489  0.24367193  1.0
  Rh  Rh9  1  0.00000000  0.95308511  0.75632807  1.0
  Rh  Rh10  1  0.00000000  0.54691489  0.25632807  1.0
  Rh  Rh11  1  0.00000000  0.45308511  0.74367193  1.0
  Rh  Rh12  1  0.50000000  0.28570707  0.38609991  1.0
  Rh  Rh13  1  0.50000000  0.71429293  0.61390009  1.0
  Rh  Rh14  1  0.50000000  0.78570707  0.11390009  1.0
  Rh  Rh15  1  0.50000000  0.21429293  0.88609991  1.0

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