La8Al4I7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-988070 · Space group: P-1 (#2)
Basic Information
Formula
La8Al4I7
MP-ID
mp-988070
Elements
3
Sites
57
Density
5.4134
g/cm³
Volume
1,939.41
ų
Cell a
4.3309
Å
Cell b
18.1386
Å
Cell c
25.5466
Å
α Angle
77.19
°
β Angle
85.17
°
γ Angle
83.14
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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 | 2.0 | (0,0,1) |
| 7.78 | 11.3640 | 1.2 | (0,1,2) |
| 10.67 | 8.2887 | 19.9 | (0,0,3) |
| 11.01 | 8.0372 | 4.4 | (0,2,2) |
| 11.37 | 7.7850 | 26.2 | (0,2,-1) |
| 13.52 | 6.5500 | 1.8 | (0,2,-2) |
| 15.11 | 5.8639 | 14.7 | (0,3,0) |
| 15.26 | 5.8045 | 1.5 | (0,3,2) |
| 16.19 | 5.4757 | 1.3 | (0,2,-3) |
| 16.26 | 5.4526 | 1.7 | (0,3,-1) |
| 16.54 | 5.3581 | 6.7 | (0,3,3) |
| 17.46 | 5.0786 | 1.1 | (0,1,5) |
| 17.84 | 4.9732 | 1.0 | (0,0,5) |
| 18.05 | 4.9134 | 1.8 | (0,3,-2) |
| 18.52 | 4.7906 | 5.8 | (0,2,5) |
| 19.17 | 4.6309 | 15.1 | (0,2,-4) |
| 19.56 | 4.5381 | 10.2 | (0,1,-5) |
| 20.34 | 4.3667 | 4.0 | (0,3,-3) |
| 20.79 | 4.2732 | 10.3 | (1,1,0) |
| 20.79 | 4.2727 | 5.1 | (1,0,1) |
| 20.80 | 4.2703 | 1.3 | (0,3,5) |
| 20.94 | 4.2416 | 1.5 | (0,1,6) |
| 21.22 | 4.1871 | 4.8 | (1,1,2) |
| 21.49 | 4.1353 | 5.2 | (1,1,-1) |
Energy Properties
Formation Energy/atom
-0.37994
eV/atom
Energy/atom
-3.80828
eV/atom
Energy above Hull
0.7465
eV/atom
Uncorrected Energy
-3.6687
eV/atom
Volume/atom
34.02
ų
c/a Ratio
5.8987
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
2.4393
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001260
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.223
Family
La-rich Multi-Component
Matrix Element
La · 0.421
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-988070
Reference Citation
The crystal structure and related material properties of La8Al4I7 were obtained from the Materials Project database (MP-ID: mp-988070, 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_La8Al4I7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33090900
_cell_length_b 18.13862744
_cell_length_c 25.54661661
_cell_angle_alpha 77.18568167
_cell_angle_beta 85.16662551
_cell_angle_gamma 83.14162703
_symmetry_Int_Tables_number 1
_chemical_formula_structural La8Al4I7
_chemical_formula_sum 'La24 Al12 I21'
_cell_volume 1939.41089824
_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 0.20099200 0.89932600 0.29771800 1.0
La La1 1 0.79900800 0.10067400 0.70228200 1.0
La La2 1 0.96074900 0.30285900 0.97827700 1.0
La La3 1 0.49060800 0.73827700 0.23698200 1.0
La La4 1 0.22919700 0.12863900 0.91872800 1.0
La La5 1 0.56491000 0.58885900 0.64101900 1.0
La La6 1 0.37093700 0.78009700 0.60197200 1.0
La La7 1 0.87950700 0.74283100 0.47394100 1.0
La La8 1 0.62906300 0.21990300 0.39802800 1.0
La La9 1 0.03925100 0.69714100 0.02172300 1.0
La La10 1 0.23494100 0.51404200 0.06536500 1.0
La La11 1 0.85365500 0.42794600 0.57686400 1.0
La La12 1 0.49236200 0.95336800 0.87670400 1.0
La La13 1 0.14634500 0.57205400 0.42313600 1.0
La La14 1 0.43509000 0.41114100 0.35898100 1.0
La La15 1 0.12049300 0.25716900 0.52605900 1.0
La La16 1 0.76505900 0.48595800 0.93463500 1.0
La La17 1 0.02042000 0.09585600 0.24544800 1.0
La La18 1 0.97958000 0.90414400 0.75455200 1.0
La La19 1 0.24967500 0.43868200 0.81235500 1.0
La La20 1 0.75032500 0.56131800 0.18764500 1.0
La La21 1 0.50939200 0.26172300 0.76301800 1.0
La La22 1 0.50763800 0.04663200 0.12329600 1.0
La La23 1 0.77080300 0.87136100 0.08127200 1.0
Al Al24 1 0.94973500 0.25665900 0.86065500 1.0
Al Al25 1 0.44948400 0.67247900 0.11757400 1.0
Al Al26 1 0.82240000 0.36686000 0.45417300 1.0
Al Al27 1 0.78673400 0.13360300 0.82197300 1.0
Al Al28 1 0.81302400 0.94152500 0.19947500 1.0
Al Al29 1 0.21326600 0.86639700 0.17802700 1.0
Al Al30 1 0.05026500 0.74334100 0.13934500 1.0
Al Al31 1 0.57664600 0.55762400 0.52335200 1.0
Al Al32 1 0.42335400 0.44237600 0.47664800 1.0
Al Al33 1 0.55051600 0.32752100 0.88242600 1.0
Al Al34 1 0.18697600 0.05847500 0.80052500 1.0
Al Al35 1 0.17760000 0.63314000 0.54582700 1.0
I I36 1 0.17623200 0.54680200 0.29469800 1.0
I I37 1 0.77256600 0.83211600 0.95844600 1.0
I I38 1 0.96227100 0.57873000 0.81042800 1.0
I I39 1 0.82376800 0.45319800 0.70530200 1.0
I I40 1 0.93048500 0.10963300 0.46886600 1.0
I I41 1 0.28385900 0.79952400 0.82859600 1.0
I I42 1 0.53101300 0.37651500 0.05699600 1.0
I I43 1 0.41626600 0.05759500 0.34265100 1.0
I I44 1 0.75395400 0.73544500 0.70065100 1.0
I I45 1 0.39877000 0.13287900 0.59937200 1.0
I I46 1 0.58373400 0.94240500 0.65734900 1.0
I I47 1 0.60123000 0.86712100 0.40062800 1.0
I I48 1 0.71614100 0.20047600 0.17140400 1.0
I I49 1 0.06951500 0.89036700 0.53113400 1.0
I I50 1 0.88825900 0.70566800 0.34788500 1.0
I I51 1 0.11174100 0.29433200 0.65211500 1.0
I I52 1 0.22743400 0.16788400 0.04155400 1.0
I I53 1 0.46898700 0.62348500 0.94300400 1.0
I I54 1 0.24604600 0.26455500 0.29934900 1.0
I I55 1 0.03772900 0.42127000 0.18957200 1.0
I I56 1 0.50000000 0.00000000 0.00000000 1.0
