La8Al4I7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-658046 · Space group: C2/m (#12)
Basic Information
Formula
La8Al4I7
MP-ID
mp-658046
Elements
3
Sites
57
Density
5.4199
g/cm³
Volume
1,937.08
ų
Cell a
18.0787
Å
Cell b
18.0787
Å
Cell c
27.9306
Å
α Angle
63.16
°
β Angle
63.16
°
γ Angle
13.78
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 | 24.8748 | 1.6 | (0,0,1) |
| 10.67 | 8.2916 | 15.5 | (0,0,3) |
| 11.07 | 7.9922 | 2.8 | (2,2,0) |
| 11.36 | 7.7910 | 19.8 | (2,2,3) |
| 13.49 | 6.5636 | 1.3 | (2,2,4) |
| 15.13 | 5.8540 | 11.2 | (3,3,3) |
| 16.15 | 5.4897 | 1.2 | (2,2,5) |
| 16.26 | 5.4529 | 1.2 | (3,3,4) |
| 16.64 | 5.3281 | 5.4 | (3,3,0) |
| 18.03 | 4.9199 | 1.3 | (3,3,5) |
| 18.60 | 4.7713 | 4.4 | (2,2,-3) |
| 19.11 | 4.6432 | 12.4 | (2,2,6) |
| 19.52 | 4.5469 | 7.8 | (1,1,6) |
| 20.29 | 4.3757 | 3.1 | (3,3,6) |
| 20.98 | 4.2350 | 1.3 | (1,1,-5) |
| 21.19 | 4.1938 | 4.2 | (1,0,-1) |
| 21.79 | 4.0787 | 7.3 | (2,1,1) |
| 22.12 | 4.0185 | 5.9 | (2,1,0) |
| 22.83 | 3.8955 | 1.1 | (4,4,6) |
| 23.60 | 3.7700 | 1.6 | (3,3,-3) |
| 24.11 | 3.6913 | 1.4 | (4,4,-1) |
| 24.12 | 3.6891 | 5.3 | (3,2,1) |
| 24.22 | 3.6746 | 3.0 | (2,1,4) |
| 24.37 | 3.6522 | 10.9 | (3,2,3) |
Energy Properties
Formation Energy/atom
-1.12583
eV/atom
Energy/atom
-4.55417
eV/atom
Energy above Hull
0.0006
eV/atom
Uncorrected Energy
-4.4145
eV/atom
Volume/atom
33.98
ų
c/a Ratio
1.5450
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
2.8984
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001500
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
0.422
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-658046
Reference Citation
The crystal structure and related material properties of La8Al4I7 were obtained from the Materials Project database (MP-ID: mp-658046, 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 18.07869172
_cell_length_b 18.07869172
_cell_length_c 27.93061840
_cell_angle_alpha 63.15881536
_cell_angle_beta 63.15881536
_cell_angle_gamma 13.78400081
_symmetry_Int_Tables_number 1
_chemical_formula_structural La8Al4I7
_chemical_formula_sum 'La24 Al12 I21'
_cell_volume 1937.08220141
_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 0.60831900 0.60831900 0.52523900 1.0
La La1 1 0.39168100 0.39168100 0.47476100 1.0
La La2 1 0.99763200 0.99763200 0.57663200 1.0
La La3 1 0.00236800 0.00236800 0.42336800 1.0
La La4 1 0.02322200 0.02322200 0.08112000 1.0
La La5 1 0.97677800 0.97677800 0.91888000 1.0
La La6 1 0.61487000 0.61487000 0.35863000 1.0
La La7 1 0.38513000 0.38513000 0.64137000 1.0
La La8 1 0.19256900 0.19256900 0.39720400 1.0
La La9 1 0.80743100 0.80743100 0.60279600 1.0
La La10 1 0.82825800 0.82825800 0.24705600 1.0
La La11 1 0.17174200 0.17174200 0.75294400 1.0
La La12 1 0.20955400 0.20955400 0.06581900 1.0
La La13 1 0.79044600 0.79044600 0.93418100 1.0
La La14 1 0.41630300 0.41630300 0.12251200 1.0
La La15 1 0.58369700 0.58369700 0.87748800 1.0
La La16 1 0.40224300 0.40224300 0.29770700 1.0
La La17 1 0.59775700 0.59775700 0.70229300 1.0
La La18 1 0.98803700 0.98803700 0.76307300 1.0
La La19 1 0.01196300 0.01196300 0.23692700 1.0
La La20 1 0.62528100 0.62528100 0.18722900 1.0
La La21 1 0.37471900 0.37471900 0.81277100 1.0
La La22 1 0.64064300 0.64064300 0.02103500 1.0
La La23 1 0.35935700 0.35935700 0.97896500 1.0
Al Al24 1 0.08845600 0.08845600 0.45400500 1.0
Al Al25 1 0.91154400 0.91154400 0.54599500 1.0
Al Al26 1 0.93016800 0.93016800 0.19986800 1.0
Al Al27 1 0.06983200 0.06983200 0.80013200 1.0
Al Al28 1 0.54036700 0.54036700 0.47670900 1.0
Al Al29 1 0.45963300 0.45963300 0.52329100 1.0
Al Al30 1 0.10412100 0.10412100 0.11819400 1.0
Al Al31 1 0.89587900 0.89587900 0.88180600 1.0
Al Al32 1 0.55902400 0.55902400 0.13870300 1.0
Al Al33 1 0.44097600 0.44097600 0.86129700 1.0
Al Al34 1 0.47794400 0.47794400 0.17734900 1.0
Al Al35 1 0.52205600 0.52205600 0.82265100 1.0
I I36 1 0.30082500 0.30082500 0.34343100 1.0
I I37 1 0.69917500 0.69917500 0.65656900 1.0
I I38 1 0.31510500 0.31510500 0.17161200 1.0
I I39 1 0.68489500 0.68489500 0.82838800 1.0
I I40 1 0.71745100 0.71745100 0.29969500 1.0
I I41 1 0.28254900 0.28254900 0.70030500 1.0
I I42 1 0.13453200 0.13453200 0.59832300 1.0
I I43 1 0.86546800 0.86546800 0.40167700 1.0
I I44 1 0.52685100 0.52685100 0.65220500 1.0
I I45 1 0.47314900 0.47314900 0.34779500 1.0
I I46 1 0.92096600 0.92096600 0.70640100 1.0
I I47 1 0.07903400 0.07903400 0.29359900 1.0
I I48 1 0.19500400 0.19500400 0.18856500 1.0
I I49 1 0.80499600 0.80499600 0.81143500 1.0
I I50 1 0.78316200 0.78316200 0.05629400 1.0
I I51 1 0.21683800 0.21683800 0.94370600 1.0
I I52 1 0.10448800 0.10448800 0.95977200 1.0
I I53 1 0.89551200 0.89551200 0.04022800 1.0
I I54 1 0.50000000 0.50000000 0.00000000 1.0
I I55 1 0.70994300 0.70994300 0.46965700 1.0
I I56 1 0.29005700 0.29005700 0.53034300 1.0
