Pr4LuIn3Br

High-Entropy Materials HEA

MP-ID: mp-3296339 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Pr4LuIn3Br

MP-ID

mp-3296339

Elements

Sites

Density

7.1639

g/cm³

Volume

539.13

Å³

Cell a

9.5158

Cell b

9.5158

Cell c

6.8749

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

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
10.74	8.2410	1.4	(1,0,-1,0)
12.88	6.8749	2.7	(0,0,0,1)
18.65	4.7579	1.3	(1,-2,1,0)
18.65	4.7579	1.3	(2,-1,-1,0)
18.65	4.7579	1.3	(1,1,-2,0)
22.73	3.9124	1.0	(2,-1,-1,1)
22.73	3.9124	1.0	(1,1,-2,1)
25.92	3.4375	16.1	(0,0,0,2)
28.13	3.1725	1.3	(1,-1,0,-2)
28.13	3.1725	1.3	(0,1,-1,2)
28.13	3.1725	5.3	(1,0,-1,2)
28.66	3.1148	3.6	(2,-3,1,0)
28.66	3.1148	7.1	(3,-2,-1,0)
28.66	3.1148	3.6	(3,-1,-2,0)
28.66	3.1148	3.6	(1,2,-3,0)
28.66	3.1148	3.6	(2,1,-3,0)
31.53	2.8372	11.9	(2,-3,1,-1)
31.53	2.8372	21.6	(3,-2,-1,-1)
31.53	2.8372	21.6	(3,-2,-1,1)
31.53	2.8372	19.4	(3,-1,-2,-1)
31.53	2.8372	21.6	(3,-1,-2,1)
31.53	2.8372	33.5	(2,1,-3,1)
32.12	2.7864	68.2	(2,-1,-1,-2)
32.12	2.7864	100.0	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.79640

eV/atom

Energy/atom

-27.09533

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.0953

eV/atom

Volume/atom

29.95

Å³

c/a Ratio

0.7225

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2108

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.357%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5704

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfogh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296339

Reference Citation

The crystal structure and related material properties of Pr4LuIn3Br were obtained from the Materials Project database (MP-ID: mp-3296339, 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_Pr4LuIn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.51583062
_cell_length_b   9.51583497
_cell_length_c   6.87492249
_cell_angle_alpha   89.99995530
_cell_angle_beta   90.00003635
_cell_angle_gamma   120.00008167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4LuIn3Br
_chemical_formula_sum   'Pr8 Lu2 In6 Br2'
_cell_volume   539.12774876
_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  0.73315049  0.73315049  0.25427760  1.0
  Pr  Pr1  1  0.99999779  0.73314922  0.74572953  1.0
  Pr  Pr2  1  0.73314809  0.99999572  0.74572858  1.0
  Pr  Pr3  1  0.26684951  0.26684951  0.74572240  1.0
  Pr  Pr4  1  0.00000221  0.26685078  0.25427047  1.0
  Pr  Pr5  1  0.26685191  0.00000428  0.25427142  1.0
  Pr  Pr6  1  0.33333190  0.66666189  0.00000024  1.0
  Pr  Pr7  1  0.66666810  0.33333811  0.99999976  1.0
  Lu  Lu8  1  0.33332678  0.66665859  0.49999685  1.0
  Lu  Lu9  1  0.66667322  0.33334141  0.50000315  1.0
  In  In10  1  0.39500677  0.00000326  0.73733846  1.0
  In  In11  1  0.99999552  0.60498584  0.26265014  1.0
  In  In12  1  0.60499323  0.99999674  0.26266154  1.0
  In  In13  1  0.00000448  0.39501416  0.73734986  1.0
  In  In14  1  0.39500243  0.39500953  0.26266573  1.0
  In  In15  1  0.60499757  0.60499047  0.73733427  1.0
  Br  Br16  1  0.00000000  0.00000000  0.50000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.00000000  1.0

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