La12Au3I13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674940 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

La12Au3I13

MP-ID

mp-674940

Elements

Sites

Density

6.1545

g/cm³

Volume

1,054.29

Å³

Cell a

11.1182

Cell b

11.1249

Cell c

11.1230

α Angle

109.58

β Angle

109.60

γ Angle

109.60

Space Group

R32

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
9.73	9.0887	16.0	(0,1,-1)
9.73	9.0878	15.9	(1,-1,0)
9.73	9.0873	15.9	(1,0,-1)
9.77	9.0497	9.7	(0,1,0)
9.78	9.0478	9.7	(0,0,1)
9.78	9.0429	9.7	(1,0,0)
21.88	4.0616	1.4	(2,-2,-1)
21.88	4.0613	1.4	(2,-1,-2)
21.89	4.0607	1.4	(1,2,-2)
21.89	4.0602	1.4	(1,-2,2)
21.89	4.0598	1.4	(2,1,-2)
21.89	4.0596	1.4	(2,-2,1)
21.94	4.0512	1.8	(1,-2,-1)
21.94	4.0508	1.8	(1,-1,-2)
21.95	4.0497	1.7	(1,2,-1)
21.95	4.0489	1.7	(1,-1,2)
21.96	4.0484	1.8	(2,1,-1)
21.96	4.0479	1.7	(2,-1,1)
24.00	3.7083	3.9	(1,-3,1)
24.00	3.7076	3.8	(1,1,-3)
24.01	3.7060	3.8	(3,-1,-1)
24.15	3.6850	3.6	(1,1,1)
27.82	3.2069	100.0	(2,-2,-2)
27.83	3.2054	99.8	(2,2,-2)

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Energy Properties

Formation Energy/atom

-1.35699

eV/atom

Energy/atom

-4.53077

eV/atom

Energy above Hull

0.0023

eV/atom

Uncorrected Energy

-30.9527

eV/atom

Volume/atom

37.65

Å³

c/a Ratio

1.0004

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1825

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.464

Element Family

Metalloid-Nonmetal

Solute Fraction

0.536

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9704

J/mol·K

Ω Parameter

0.6581

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.386%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7617

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.103

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8726

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

I-rich Multi-Component

Matrix Element

I · 0.464

Related Tasks

Related computation task IDs (2)

aaacbxyg aaagbflx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674940

Reference Citation

The crystal structure and related material properties of La12Au3I13 were obtained from the Materials Project database (MP-ID: mp-674940, 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_La12Au3I13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.11823479
_cell_length_b   11.12493481
_cell_length_c   11.12296115
_cell_angle_alpha   109.57832612
_cell_angle_beta   109.60246083
_cell_angle_gamma   109.59803462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Au3I13
_chemical_formula_sum   'La12 Au3 I13'
_cell_volume   1054.28762050
_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
  La  La0  1  0.48321292  0.72913420  0.74141370  1.0
  La  La1  1  0.25887688  0.27077035  0.51687750  1.0
  La  La2  1  0.26488075  0.73563055  0.00042684  1.0
  La  La3  1  0.48190535  0.51769818  -0.00044405  1.0
  La  La4  1  0.00004241  0.48185456  0.51818128  1.0
  La  La5  1  0.73513002  -0.00032241  0.26455012  1.0
  La  La6  1  -0.00009315  0.26446113  0.73547236  1.0
  La  La7  1  0.51787881  0.00045742  0.48248555  1.0
  La  La8  1  0.73005088  0.74222645  0.48342008  1.0
  La  La9  1  0.26994918  0.51661501  0.25787002  1.0
  La  La10  1  0.51669709  0.25806348  0.27022719  1.0
  La  La11  1  0.74125783  0.48328739  0.72936722  1.0
  Au  Au12  1  0.49997392  0.74939419  0.25091946  1.0
  Au  Au13  1  0.25033166  0.49981480  0.74980718  1.0
  Au  Au14  1  0.74944833  0.25025670  0.50016017  1.0
  I  I15  1  0.75787333  0.00652920  0.76689172  1.0
  I  I16  1  0.99359659  0.24197756  0.23349586  1.0
  I  I17  1  0.76686921  0.75809055  0.00660659  1.0
  I  I18  1  0.23302156  0.99337632  0.24195473  1.0
  I  I19  1  0.98902086  0.50060378  0.01087164  1.0
  I  I20  1  0.49993683  0.24024844  0.75980621  1.0
  I  I21  1  0.75970805  0.50025397  0.24054618  1.0
  I  I22  1  0.50040094  0.01078522  0.98888715  1.0
  I  I23  1  0.24022687  0.75935086  0.49983478  1.0
  I  I24  1  0.01106467  0.98913604  0.49956054  1.0
  I  I25  1  0.24204887  0.23328797  0.99353682  1.0
  I  I26  1  0.00645295  0.76661529  0.75801469  1.0
  I  I27  1  0.50023838  0.50040279  0.49925747  1.0

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