Pr4As7IrRh7

High-Entropy Materials HEA

MP-ID: mp-3292391 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Pr4As7IrRh7

MP-ID

mp-3292391

Elements

Sites

Density

9.1628

g/cm³

Volume

725.14

Å³

Cell a

4.1231

Cell b

13.1094

Cell c

13.5643

α Angle

81.52

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
6.82	12.9659	10.4	(0,1,0)
10.16	8.7037	7.1	(0,1,-1)
13.20	6.7079	2.8	(0,0,2)
13.66	6.4830	5.9	(0,2,0)
13.94	6.3526	2.2	(0,1,2)
14.27	6.2069	5.4	(0,2,1)
15.74	5.6286	3.2	(0,1,-2)
16.04	5.5265	5.5	(0,2,-1)
20.03	4.4340	4.0	(0,1,3)
20.55	4.3220	8.6	(0,3,0)
20.64	4.3032	2.2	(0,3,1)
22.56	3.9412	1.9	(1,0,1)
22.63	3.9292	4.9	(1,1,0)
22.77	3.9049	1.5	(0,3,2)
23.30	3.8171	4.1	(1,1,1)
25.36	3.5126	1.7	(1,0,2)
25.82	3.4508	5.8	(0,2,-3)
26.12	3.4112	1.3	(0,3,-2)
26.80	3.3262	1.7	(1,1,-2)
26.98	3.3047	5.0	(1,2,-1)
27.94	3.1935	6.2	(1,2,2)
28.45	3.1368	2.7	(0,1,-4)
29.47	3.0313	20.3	(1,0,3)
29.59	3.0194	5.7	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.03917

eV/atom

Energy/atom

-24.29609

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2961

eV/atom

Volume/atom

19.08

Å³

c/a Ratio

3.2899

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.368

Element Family

Metalloid-Nonmetal

Solute Fraction

0.632

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2188

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1328

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4497

smaller = more stable mixing

VEC

5.526

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8791

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfikl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292391

Reference Citation

The crystal structure and related material properties of Pr4As7IrRh7 were obtained from the Materials Project database (MP-ID: mp-3292391, 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_Pr4As7IrRh7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12306923
_cell_length_b   13.10937331
_cell_length_c   13.56431421
_cell_angle_alpha   81.51594891
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4As7IrRh7
_chemical_formula_sum   'Pr8 As14 Ir2 Rh14'
_cell_volume   725.13974014
_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
  Pr  Pr0  1  0.25000000  0.09989004  0.79275474  1.0
  Pr  Pr1  1  0.75000000  0.90010996  0.20724526  1.0
  Pr  Pr2  1  0.25000000  0.28170740  0.10170871  1.0
  Pr  Pr3  1  0.75000000  0.71829260  0.89829129  1.0
  Pr  Pr4  1  0.25000000  0.51791333  0.29229220  1.0
  Pr  Pr5  1  0.75000000  0.48208667  0.70770780  1.0
  Pr  Pr6  1  0.25000000  0.20915817  0.43796332  1.0
  Pr  Pr7  1  0.75000000  0.79084183  0.56203668  1.0
  As  As8  1  0.25000000  0.05339033  0.09978639  1.0
  As  As9  1  0.75000000  0.94660967  0.90021361  1.0
  As  As10  1  0.25000000  0.31266191  0.68887975  1.0
  As  As11  1  0.75000000  0.68733809  0.31112025  1.0
  As  As12  1  0.25000000  0.60818101  0.56307807  1.0
  As  As13  1  0.75000000  0.39181899  0.43692193  1.0
  As  As14  1  0.25000000  0.84717987  0.72015434  1.0
  As  As15  1  0.75000000  0.15282013  0.27984566  1.0
  As  As16  1  0.75000000  0.25771751  0.91901624  1.0
  As  As17  1  0.25000000  0.74228249  0.08098376  1.0
  As  As18  1  0.75000000  0.09227308  0.58752685  1.0
  As  As19  1  0.25000000  0.90772692  0.41247315  1.0
  As  As20  1  0.75000000  0.46866002  0.12742714  1.0
  As  As21  1  0.25000000  0.53133998  0.87257286  1.0
  Ir  Ir22  1  0.25000000  0.34462640  0.86196503  1.0
  Ir  Ir23  1  0.75000000  0.65537360  0.13803497  1.0
  Rh  Rh24  1  0.25000000  0.98760041  0.57374921  1.0
  Rh  Rh25  1  0.75000000  0.01239959  0.42625079  1.0
  Rh  Rh26  1  0.25000000  0.66459382  0.72891385  1.0
  Rh  Rh27  1  0.75000000  0.33540618  0.27108615  1.0
  Rh  Rh28  1  0.25000000  0.55114279  0.04828405  1.0
  Rh  Rh29  1  0.75000000  0.44885721  0.95171595  1.0
  Rh  Rh30  1  0.25000000  0.05564314  0.27908801  1.0
  Rh  Rh31  1  0.75000000  0.94435686  0.72091199  1.0
  Rh  Rh32  1  0.25000000  0.42562002  0.52790897  1.0
  Rh  Rh33  1  0.75000000  0.57437998  0.47209103  1.0
  Rh  Rh34  1  0.25000000  0.91852350  0.99794662  1.0
  Rh  Rh35  1  0.75000000  0.08147650  0.00205338  1.0
  Rh  Rh36  1  0.25000000  0.72292839  0.39877704  1.0
  Rh  Rh37  1  0.75000000  0.27707161  0.60122296  1.0

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