La3Pr3(RhBr3)2

High-Entropy Materials HEA

MP-ID: mp-3292303 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

La3Pr3(RhBr3)2

MP-ID

mp-3292303

Elements

Sites

Density

5.6389

g/cm³

Volume

897.97

Å³

Cell a

10.5280

Cell b

10.5301

Cell c

10.5301

α Angle

107.98

β Angle

109.55

γ Angle

110.90

Space Group

Point Group

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
10.20	8.6703	34.5	(1,-1,0)
10.29	8.5957	38.5	(0,1,0)
10.39	8.5170	21.3	(0,1,-1)
10.39	8.5144	19.5	(1,0,0)
22.76	3.9076	3.5	(2,-2,-1)
22.80	3.9007	4.0	(1,-2,-1)
23.11	3.8480	1.8	(2,-2,1)
23.20	3.8346	1.2	(1,-2,2)
23.20	3.8338	1.7	(2,-1,1)
23.47	3.7899	1.2	(1,2,-1)
23.51	3.7833	1.1	(1,2,-2)
25.39	3.5085	1.1	(1,1,-3)
25.39	3.5078	1.1	(3,-1,-1)
27.17	3.2821	1.0	(2,-3,0)
27.17	3.2821	1.0	(1,0,-3)
27.17	3.2818	1.9	(3,-2,-1)
27.27	3.2699	2.1	(1,-3,0)
27.28	3.2696	2.1	(3,-1,-2)
27.36	3.2599	1.8	(2,-3,1)
27.36	3.2599	1.8	(0,1,-3)
27.36	3.2594	2.7	(3,-2,0)
27.57	3.2350	3.4	(1,-3,2)
27.58	3.2342	3.4	(3,-1,0)
27.63	3.2282	3.7	(0,3,-1)

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Energy Properties

Formation Energy/atom

-1.63293

eV/atom

Energy/atom

-23.43807

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4381

eV/atom

Volume/atom

32.07

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5348

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3013

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8191

J/mol·K

Ω Parameter

2.4676

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.668%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8583

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.156

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9387

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfihb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292303

Reference Citation

The crystal structure and related material properties of La3Pr3(RhBr3)2 were obtained from the Materials Project database (MP-ID: mp-3292303, 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_La3Pr3(RhBr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.52798037
_cell_length_b   10.53013395
_cell_length_c   10.53013345
_cell_angle_alpha   107.98486642
_cell_angle_beta   109.55368922
_cell_angle_gamma   110.89678654
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Pr3(RhBr3)2
_chemical_formula_sum   'La6 Pr6 Rh4 Br12'
_cell_volume   897.97469262
_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
  La  La0  1  0.46742429  0.48343040  0.23445691  1.0
  La  La1  1  0.74007575  0.22717832  0.26198263  1.0
  La  La2  1  0.75992425  0.02190688  0.48710257  1.0
  La  La3  1  0.22606984  0.46899414  0.48970482  1.0
  La  La4  1  0.27393016  0.76363598  0.24292530  1.0
  La  La5  1  0.03257571  0.26703161  0.01600510  1.0
  Pr  Pr6  1  0.01711094  0.02865533  0.25849481  1.0
  Pr  Pr7  1  0.48288906  0.74138387  0.01154338  1.0
  Pr  Pr8  1  0.48279549  0.24137714  0.47173164  1.0
  Pr  Pr9  1  0.01720451  0.48893715  0.75858165  1.0
  Pr  Pr10  1  0.26654437  0.01319381  0.02748260  1.0
  Pr  Pr11  1  0.23345563  0.26093723  0.74665044  1.0
  Rh  Rh12  1  0.25042816  0.25257177  0.24794947  1.0
  Rh  Rh13  1  0.50130890  0.99969882  0.25117635  1.0
  Rh  Rh14  1  0.99869110  0.24986745  0.49838991  1.0
  Rh  Rh15  1  0.24957184  0.49752131  0.00214361  1.0
  Br  Br16  1  0.25103194  0.75794087  0.74599277  1.0
  Br  Br17  1  0.51394465  0.50499036  0.75711021  1.0
  Br  Br18  1  0.98605535  0.74316356  0.99104470  1.0
  Br  Br19  1  0.74149793  0.24955189  0.75327409  1.0
  Br  Br20  1  0.99509633  0.98578233  0.74526581  1.0
  Br  Br21  1  0.24896806  0.99496082  0.50690893  1.0
  Br  Br22  1  0.75850207  0.51177416  0.50805396  1.0
  Br  Br23  1  0.50490367  0.25016948  0.99068500  1.0
  Br  Br24  1  0.75825373  0.74564594  0.24833893  1.0
  Br  Br25  1  0.74174627  0.99008520  0.98739322  1.0
  Br  Br26  1  0.99143617  0.50357271  0.24747863  1.0
  Br  Br27  1  0.50856383  0.75604247  0.51213554  1.0

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