La8Al4I7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-646295 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

La8Al4I7

MP-ID

mp-646295

Elements

Sites

Density

5.4134

g/cm³

Volume

1,939.41

Å³

Cell a

4.3309

Cell b

18.1386

Cell c

25.5466

α Angle

77.19

β Angle

85.17

γ Angle

83.14

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
3.55	24.8660	1.8	(0,0,1)
10.67	8.2887	18.3	(0,0,3)
11.01	8.0372	3.9	(0,2,2)
11.37	7.7850	23.1	(0,2,-1)
13.52	6.5500	1.5	(0,2,-2)
15.11	5.8639	13.4	(0,3,0)
15.26	5.8045	1.4	(0,3,2)
16.19	5.4757	1.3	(0,2,-3)
16.26	5.4526	1.5	(0,3,-1)
16.54	5.3581	6.0	(0,3,3)
18.05	4.9134	1.4	(0,3,-2)
18.52	4.7906	5.1	(0,2,5)
19.17	4.6309	13.3	(0,2,-4)
19.56	4.5381	9.4	(0,1,-5)
20.34	4.3667	3.7	(0,3,-3)
20.80	4.2703	1.1	(0,3,5)
20.94	4.2416	1.3	(0,1,6)
21.21	4.1880	2.5	(1,0,-1)
21.22	4.1871	2.4	(1,1,2)
21.82	4.0739	4.2	(1,2,1)
21.82	4.0738	4.1	(1,-1,0)
22.12	4.0186	1.4	(0,4,4)
22.14	4.0157	3.4	(1,-1,-1)
22.14	4.0151	3.6	(1,2,2)

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Energy Properties

Formation Energy/atom

-1.12476

eV/atom

Energy/atom

-4.55310

eV/atom

Energy above Hull

0.0017

eV/atom

Uncorrected Energy

-4.4135

eV/atom

Volume/atom

34.02

Å³

c/a Ratio

5.8987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.421

Element Family

Lanthanide

Solute Fraction

0.579

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0601

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8138

J/mol·K

Ω Parameter

0.5504

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.264%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6972

smaller = more stable mixing

VEC

3.737

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.474

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.422

Family

La-rich Multi-Component

Matrix Element

La · 0.421

Related Tasks

Related computation task IDs (1)

aaabkubn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646295

Reference Citation

The crystal structure and related material properties of La8Al4I7 were obtained from the Materials Project database (MP-ID: mp-646295, 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_La8Al4I7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33090927
_cell_length_b   18.13862759
_cell_length_c   25.54661690
_cell_angle_alpha   77.18568167
_cell_angle_beta   85.16662638
_cell_angle_gamma   83.14162818
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8Al4I7
_chemical_formula_sum   'La24 Al12 I21'
_cell_volume   1939.41106340
_cell_formula_units_Z   3
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  0.40234025  0.89932567  0.29771809  1.0
  La  La1  1  0.59807493  0.10012389  0.70209970  1.0
  La  La2  1  0.35503040  0.30285918  0.97827675  1.0
  La  La3  1  0.01405479  0.73827672  0.23698224  1.0
  La  La4  1  0.97191983  0.12863855  0.91872778  1.0
  La  La5  1  0.38719108  0.58885940  0.64101871  1.0
  La  La6  1  0.81074250  0.78009725  0.60197165  1.0
  La  La7  1  0.39384440  0.74283147  0.47394115  1.0
  La  La8  1  0.19079042  0.21998988  0.39742111  1.0
  La  La9  1  0.64095602  0.69711871  0.02138085  1.0
  La  La10  1  0.20685687  0.51404225  0.06536466  1.0
  La  La11  1  0.99776267  0.42794633  0.57686399  1.0
  La  La12  1  0.58562640  0.95336799  0.87670404  1.0
  La  La13  1  0.00418894  0.57076691  0.42361673  1.0
  La  La14  1  0.61529889  0.41109147  0.35896119  1.0
  La  La15  1  0.60742570  0.25578086  0.52600099  1.0
  La  La16  1  0.78836008  0.48550431  0.93432366  1.0
  La  La17  1  0.82870830  0.09585610  0.24544769  1.0
  La  La18  1  0.17064808  0.90448875  0.75343432  1.0
  La  La19  1  0.37231060  0.43868242  0.81235458  1.0
  La  La20  1  0.62655974  0.56151306  0.18744889  1.0
  La  La21  1  0.98319222  0.26211604  0.76250254  1.0
  La  La22  1  0.41535840  0.04732807  0.12173383  1.0
  La  La23  1  0.02285591  0.87142010  0.08064814  1.0
  Al  Al24  1  0.43641603  0.25665935  0.86065521  1.0
  Al  Al25  1  0.10452611  0.67247909  0.11757362  1.0
  Al  Al26  1  0.08868001  0.36686009  0.45417255  1.0
  Al  Al27  1  0.51952814  0.13360305  0.82197332  1.0
  Al  Al28  1  0.92997292  0.94152544  0.19947543  1.0
  Al  Al29  1  0.47794695  0.86725142  0.17748073  1.0
  Al  Al30  1  0.55805459  0.74389901  0.13884912  1.0
  Al  Al31  1  0.46139746  0.55762447  0.52335228  1.0
  Al  Al32  1  0.54032398  0.44099287  0.47717956  1.0
  Al  Al33  1  0.89037137  0.32766996  0.88217286  1.0
  Al  Al34  1  0.06877442  0.05956692  0.79975968  1.0
  Al  Al35  1  0.91311899  0.63223068  0.54596956  1.0
  I  I36  1  0.08262835  0.54680159  0.29469770  1.0
  I  I37  1  0.10833381  0.83211634  0.95844611  1.0
  I  I38  1  0.80481082  0.57873027  0.81042824  1.0
  I  I39  1  0.92101069  0.45284170  0.70542525  1.0
  I  I40  1  0.71121866  0.10963334  0.46886567  1.0
  I  I41  1  0.68481117  0.79952404  0.82859608  1.0
  I  I42  1  0.77798390  0.37651479  0.05699618  1.0
  I  I43  1  0.30107597  0.05759512  0.34265056  1.0
  I  I44  1  0.28306514  0.73544453  0.70065113  1.0
  I  I45  1  0.13301254  0.13287878  0.59937230  1.0
  I  I46  1  0.70098864  0.94261944  0.65608410  1.0
  I  I47  1  0.86797947  0.86674113  0.40067040  1.0
  I  I48  1  0.31173692  0.20091546  0.17047298  1.0
  I  I49  1  0.29201902  0.88988490  0.52993380  1.0
  I  I50  1  0.47692304  0.70566807  0.34788544  1.0
  I  I51  1  0.52368779  0.29325057  0.65219844  1.0
  I  I52  1  0.89268083  0.16816574  0.04037141  1.0
  I  I53  1  0.21579087  0.62288899  0.94258801  1.0
  I  I54  1  0.71643110  0.26434426  0.29897244  1.0
  I  I55  1  0.19809400  0.42114806  0.18933022  1.0
  I  I56  1  0.49688789  0.99945219  0.99948732  1.0

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