La3PtBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295008 · Space group: I4_132 (#214)

Materials Project API

Basic Information

Formula

La3PtBr3

MP-ID

mp-3295008

Elements

Sites

Density

6.0514

g/cm³

Volume

934.64

Å³

Cell a

10.6681

Cell b

10.6681

Cell c

10.6681

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I4_132

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
10.16	8.7105	61.4	(1,0,-1)
22.83	3.8955	11.8	(2,1,-2)
27.08	3.2923	2.6	(3,-1,-2)
28.99	3.0796	100.0	(2,2,-2)
30.80	2.9035	9.7	(3,0,-3)
34.14	2.6263	3.2	(4,-1,-2)
37.22	2.4159	14.8	(4,-1,-3)
40.09	2.2490	2.6	(4,-2,-3)
41.47	2.1776	72.5	(4,0,-4)
42.80	2.1126	4.4	(4,-1,-4)
47.85	1.9008	7.2	(5,0,-4)
51.39	1.7780	24.8	(6,-2,-2)
52.53	1.7421	3.4	(6,-2,-3)
52.53	1.7421	3.8	(6,-3,-1)
54.76	1.6763	2.7	(6,-3,-3)
54.76	1.6763	1.5	(6,-1,-1)
59.05	1.5645	3.0	(6,-3,-4)
59.05	1.5645	1.0	(5,1,0)
60.09	1.5398	11.1	(4,4,-4)
61.12	1.5163	4.0	(6,-2,-5)
68.08	1.3773	29.3	(6,2,-6)
69.04	1.3604	2.0	(7,-4,-4)
70.95	1.3283	1.5	(7,-1,-6)
70.95	1.3283	1.5	(3,-8,2)

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Energy Properties

Formation Energy/atom

-1.80129

eV/atom

Energy/atom

-27.58681

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.5868

eV/atom

Volume/atom

33.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0103

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

La · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.5253

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.525%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8654

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.571

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.435

Family

La-rich Multi-Component

Matrix Element

La · 0.429

Related Tasks

Related computation task IDs (1)

aaahfmhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295008

Reference Citation

The crystal structure and related material properties of La3PtBr3 were obtained from the Materials Project database (MP-ID: mp-3295008, 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…

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Raw CIF Data

# generated using pymatgen
data_La3PtBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.66814291
_cell_length_b   10.66814288
_cell_length_c   10.66814315
_cell_angle_alpha   109.47122303
_cell_angle_beta   109.47122298
_cell_angle_gamma   109.47122102
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3PtBr3
_chemical_formula_sum   'La12 Pt4 Br12'
_cell_volume   934.64043289
_cell_formula_units_Z   4
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  0.47276329  0.48638165  0.23638165  1.0
  La  La1  1  0.75000000  0.23638165  0.26361835  1.0
  La  La2  1  0.75000000  0.01361835  0.48638165  1.0
  La  La3  1  0.23638165  0.47276329  0.48638165  1.0
  La  La4  1  0.26361835  0.75000000  0.23638165  1.0
  La  La5  1  0.02723671  0.26361835  0.01361835  1.0
  La  La6  1  0.01361835  0.02723671  0.26361835  1.0
  La  La7  1  0.48638165  0.75000000  0.01361835  1.0
  La  La8  1  0.48638165  0.23638165  0.47276329  1.0
  La  La9  1  0.01361835  0.48638165  0.75000000  1.0
  La  La10  1  0.26361835  0.01361835  0.02723671  1.0
  La  La11  1  0.23638165  0.26361835  0.75000000  1.0
  Pt  Pt12  1  0.25000000  0.25000000  0.25000000  1.0
  Pt  Pt13  1  0.50000000  0.00000000  0.25000000  1.0
  Pt  Pt14  1  0.00000000  0.25000000  0.50000000  1.0
  Pt  Pt15  1  0.25000000  0.50000000  0.00000000  1.0
  Br  Br16  1  0.25000000  0.75565281  0.74434719  1.0
  Br  Br17  1  0.51130563  0.50565281  0.75565281  1.0
  Br  Br18  1  0.98869437  0.74434719  0.99434719  1.0
  Br  Br19  1  0.74434719  0.25000000  0.75565281  1.0
  Br  Br20  1  0.99434719  0.98869437  0.74434719  1.0
  Br  Br21  1  0.25000000  0.99434719  0.50565281  1.0
  Br  Br22  1  0.75565281  0.51130563  0.50565281  1.0
  Br  Br23  1  0.50565281  0.25000000  0.99434719  1.0
  Br  Br24  1  0.75565281  0.74434719  0.25000000  1.0
  Br  Br25  1  0.74434719  0.99434719  0.98869437  1.0
  Br  Br26  1  0.99434719  0.50565281  0.25000000  1.0
  Br  Br27  1  0.50565281  0.75565281  0.51130563  1.0

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