UV3P3Rh2

High-Entropy Materials HEA

MP-ID: mp-3292521 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

UV3P3Rh2

MP-ID

mp-3292521

Elements

Sites

Density

8.8565

g/cm³

Volume

258.59

Å³

Cell a

3.9124

Cell b

6.7881

Cell c

9.8661

α Angle

80.71

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
9.08	9.7368	79.7	(0,0,1)
13.22	6.6992	4.2	(0,1,0)
14.79	5.9887	17.3	(0,1,1)
17.24	5.1450	22.9	(0,1,-1)
18.22	4.8684	5.7	(0,0,2)
20.75	4.2804	8.9	(0,1,2)
24.52	3.6303	12.6	(1,0,1)
26.38	3.3784	41.2	(1,1,0)
26.71	3.3374	1.6	(0,2,1)
27.23	3.2754	19.0	(1,1,1)
27.48	3.2456	19.2	(0,0,3)
28.56	3.1254	4.9	(0,1,3)
29.29	3.0496	1.7	(1,0,2)
29.57	3.0210	9.9	(0,2,-1)
29.84	2.9944	5.1	(0,2,2)
30.97	2.8878	6.3	(1,1,2)
32.54	2.7518	19.6	(0,1,-3)
33.49	2.6755	24.8	(1,1,-2)
34.88	2.5725	19.9	(0,2,-2)
35.26	2.5451	16.4	(0,2,3)
35.27	2.5444	17.1	(1,2,0)
35.35	2.5391	15.9	(1,2,1)
35.95	2.4980	70.5	(1,0,3)
36.81	2.4419	26.9	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.97960

eV/atom

Energy/atom

-22.92287

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9229

eV/atom

Volume/atom

14.37

Å³

c/a Ratio

2.5218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0520

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.4066

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.672%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3367

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.518

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfipl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292521

Reference Citation

The crystal structure and related material properties of UV3P3Rh2 were obtained from the Materials Project database (MP-ID: mp-3292521, 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_UV3P3Rh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91235432
_cell_length_b   6.78812797
_cell_length_c   9.86608965
_cell_angle_alpha   80.71470722
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UV3P3Rh2
_chemical_formula_sum   'U2 V6 P6 Rh4'
_cell_volume   258.58609004
_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
  U  U0  1  0.25000000  0.80783209  0.79091725  1.0
  U  U1  1  0.75000000  0.19216791  0.20908275  1.0
  V  V2  1  0.25000000  0.61542025  0.51478311  1.0
  V  V3  1  0.75000000  0.38457975  0.48521689  1.0
  V  V4  1  0.25000000  0.12990444  0.49939500  1.0
  V  V5  1  0.75000000  0.87009556  0.50060500  1.0
  V  V6  1  0.25000000  0.31728075  0.72881360  1.0
  V  V7  1  0.75000000  0.68271925  0.27118640  1.0
  P  P8  1  0.25000000  0.25898778  0.97349625  1.0
  P  P9  1  0.75000000  0.74101222  0.02650375  1.0
  P  P10  1  0.25000000  0.42866688  0.32973185  1.0
  P  P11  1  0.75000000  0.57133312  0.67026815  1.0
  P  P12  1  0.25000000  0.89973654  0.34010771  1.0
  P  P13  1  0.75000000  0.10026346  0.65989229  1.0
  Rh  Rh14  1  0.25000000  0.53040496  0.09509666  1.0
  Rh  Rh15  1  0.75000000  0.46959504  0.90490334  1.0
  Rh  Rh16  1  0.25000000  0.93128993  0.09920815  1.0
  Rh  Rh17  1  0.75000000  0.06871007  0.90079185  1.0

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