Pr6As(P3Rh5)4

High-Entropy Materials HEA

MP-ID: mp-3293203 · Space group: P-3 (#147)

Materials Project API

Basic Information

Formula

Pr6As(P3Rh5)4

MP-ID

mp-3293203

Elements

Sites

Density

8.9729

g/cm³

Volume

619.99

Å³

Cell a

13.4840

Cell b

13.4840

Cell c

3.9374

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
7.57	11.6775	3.7	(1,0,-1,0)
23.85	3.7310	2.8	(1,0,-1,1)
26.21	3.4001	3.3	(2,-1,-1,1)
27.32	3.2645	4.4	(2,0,-2,1)
27.54	3.2388	19.4	(4,-1,-3,0)
30.42	2.9382	8.1	(3,-1,-2,1)
30.62	2.9194	1.9	(4,0,-4,0)
33.45	2.6790	10.6	(5,-2,-3,0)
35.04	2.5607	10.6	(4,-2,-2,1)
35.22	2.5482	4.2	(5,-1,-4,0)
35.22	2.5482	8.5	(5,-4,-1,0)
35.90	2.5013	50.0	(4,-1,-3,1)
35.90	2.5013	100.0	(4,-3,-1,1)
38.38	2.3451	11.6	(4,0,-4,1)
38.55	2.3355	1.4	(5,0,-5,0)
40.12	2.2473	3.3	(6,-3,-3,0)
40.74	2.2149	9.6	(5,-2,-3,1)
40.89	2.2068	7.9	(6,-2,-4,0)
40.89	2.2068	4.0	(4,-6,2,0)
42.24	2.1393	3.2	(5,-1,-4,1)
43.13	2.0973	8.7	(6,-1,-5,0)
45.14	2.0087	2.7	(5,0,-5,1)
46.11	1.9687	27.3	(0,0,0,2)
47.21	1.9251	4.4	(6,-2,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.09242

eV/atom

Energy/atom

-21.14065

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1407

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

0.2920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1147

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.513

Element Family

4d-TM

Solute Fraction

0.487

Interstitial Fraction

0.308

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0870

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0377

J/mol·K

Ω Parameter

1.2610

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4041

smaller = more stable mixing

VEC

6.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.454

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293203

Reference Citation

The crystal structure and related material properties of Pr6As(P3Rh5)4 were obtained from the Materials Project database (MP-ID: mp-3293203, 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_Pr6As(P3Rh5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.48404064
_cell_length_b   13.48403973
_cell_length_c   3.93741588
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6As(P3Rh5)4
_chemical_formula_sum   'Pr6 As1 P12 Rh20'
_cell_volume   619.98617825
_cell_formula_units_Z   1
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
  Pr  Pr0  1  0.52972674  0.71754750  0.24995142  1.0
  Pr  Pr1  1  0.28245250  0.81217925  0.24995142  1.0
  Pr  Pr2  1  0.18782075  0.47027326  0.24995142  1.0
  Pr  Pr3  1  0.47027326  0.28245250  0.75004858  1.0
  Pr  Pr4  1  0.71754750  0.18782075  0.75004858  1.0
  Pr  Pr5  1  0.81217925  0.52972674  0.75004858  1.0
  As  As6  1  0.00000000  0.00000000  0.00000000  1.0
  P  P7  1  0.52152796  0.13442005  0.25037747  1.0
  P  P8  1  0.86557995  0.38710891  0.25037747  1.0
  P  P9  1  0.61289109  0.47847204  0.25037747  1.0
  P  P10  1  0.94937196  0.72053970  0.25300424  1.0
  P  P11  1  0.27946030  0.22883227  0.25300424  1.0
  P  P12  1  0.77116773  0.05062804  0.25300424  1.0
  P  P13  1  0.38710891  0.52152796  0.74962253  1.0
  P  P14  1  0.47847204  0.86557995  0.74962253  1.0
  P  P15  1  0.13442005  0.61289109  0.74962253  1.0
  P  P16  1  0.72053970  0.77116773  0.74699576  1.0
  P  P17  1  0.22883227  0.94937196  0.74699576  1.0
  P  P18  1  0.05062804  0.27946030  0.74699576  1.0
  Rh  Rh19  1  0.33333300  0.66666700  0.74996620  1.0
  Rh  Rh20  1  0.92366285  0.25019780  0.25040365  1.0
  Rh  Rh21  1  0.74980220  0.67346505  0.25040365  1.0
  Rh  Rh22  1  0.32653495  0.07633715  0.25040365  1.0
  Rh  Rh23  1  0.44111217  0.02530692  0.75082775  1.0
  Rh  Rh24  1  0.97469308  0.41580626  0.75082775  1.0
  Rh  Rh25  1  0.58419374  0.55888783  0.75082775  1.0
  Rh  Rh26  1  0.66666700  0.33333300  0.25003380  1.0
  Rh  Rh27  1  0.09506312  0.19185144  0.25691186  1.0
  Rh  Rh28  1  0.80814856  0.90320967  0.25691186  1.0
  Rh  Rh29  1  0.09679033  0.90493688  0.25691186  1.0
  Rh  Rh30  1  0.02530692  0.58419374  0.24917225  1.0
  Rh  Rh31  1  0.41580626  0.44111217  0.24917225  1.0
  Rh  Rh32  1  0.55888783  0.97469308  0.24917225  1.0
  Rh  Rh33  1  0.67346505  0.92366285  0.74959635  1.0
  Rh  Rh34  1  0.07633715  0.74980220  0.74959635  1.0
  Rh  Rh35  1  0.25019780  0.32653495  0.74959635  1.0
  Rh  Rh36  1  0.90493688  0.80814856  0.74308814  1.0
  Rh  Rh37  1  0.19185144  0.09679033  0.74308814  1.0
  Rh  Rh38  1  0.90320967  0.09506312  0.74308814  1.0

Get direct link