SrPrB4Rh5

High-Entropy Materials HEA

MP-ID: mp-3251959 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

SrPrB4Rh5

MP-ID

mp-3251959

Elements

Sites

Density

8.3744

g/cm³

Volume

155.91

Å³

Cell a

7.5444

Cell b

6.2922

Cell c

5.7066

α Angle

77.75

β Angle

54.59

γ Angle

47.66

Space Group

Fmm2

Point Group

mm2

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
15.67	5.6544	4.4	(1,1,0)
17.76	4.9946	7.1	(1,0,1)
19.98	4.4433	2.7	(1,0,0)
23.77	3.7433	3.6	(0,1,-1)
30.07	2.9721	58.3	(2,1,0)
31.65	2.8272	11.8	(2,2,0)
32.38	2.7647	2.7	(1,-1,1)
35.96	2.4973	54.4	(2,0,2)
36.21	2.4806	1.1	(1,2,1)
36.52	2.4604	49.3	(1,2,-1)
37.22	2.4160	100.0	(1,-1,0)
39.63	2.2740	34.5	(0,2,-1)
40.61	2.2217	1.7	(2,0,0)
44.21	2.0484	2.6	(2,3,0)
44.21	2.0484	2.6	(3,2,0)
45.95	1.9751	15.0	(2,3,1)
45.95	1.9751	15.0	(2,1,-1)
48.29	1.8848	2.9	(3,3,0)
48.65	1.8717	9.5	(0,2,-2)
49.64	1.8367	17.5	(3,1,0)
51.58	1.7720	4.5	(1,3,-1)
51.85	1.7634	4.4	(2,3,-1)
54.58	1.6814	2.8	(1,-2,2)
54.58	1.6814	8.3	(4,1,2)

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Energy Properties

Formation Energy/atom

-0.69680

eV/atom

Energy/atom

-18.38918

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3892

eV/atom

Volume/atom

14.17

Å³

c/a Ratio

0.7564

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

Rh · 0.455

Element Family

4d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

2.1670

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.112%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4519

smaller = more stable mixing

VEC

5.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.258

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdapj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251959

Reference Citation

The crystal structure and related material properties of SrPrB4Rh5 were obtained from the Materials Project database (MP-ID: mp-3251959, 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_SrPrB4Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54438073
_cell_length_b   6.29218423
_cell_length_c   5.70661532
_cell_angle_alpha   77.74836782
_cell_angle_beta   54.59010557
_cell_angle_gamma   47.66152539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPrB4Rh5
_chemical_formula_sum   'Sr1 Pr1 B4 Rh5'
_cell_volume   155.91256174
_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
  Sr  Sr0  1  0.14485954  0.14485954  0.85514046  1.0
  Pr  Pr1  1  0.85747318  0.85747318  0.14252682  1.0
  B  B2  1  0.79149139  0.46626599  0.53373401  1.0
  B  B3  1  0.20770635  0.53417933  0.46582067  1.0
  B  B4  1  0.53417933  0.20770635  0.79229365  1.0
  B  B5  1  0.46626599  0.79149139  0.20850861  1.0
  Rh  Rh6  1  0.49793885  0.49793885  0.50206115  1.0
  Rh  Rh7  1  0.50021040  0.50021040  0.99978960  1.0
  Rh  Rh8  1  0.00021040  0.00021040  0.49978960  1.0
  Rh  Rh9  1  0.74983178  0.74983178  0.75016822  1.0
  Rh  Rh10  1  0.24983178  0.24983178  0.25016822  1.0

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