La4Al18ZnIr5
High-Entropy Materials HEAMP-ID: mp-3292843 · Space group: C2/m (#12)
Basic Information
Formula
La4Al18ZnIr5
MP-ID
mp-3292843
Elements
4
Sites
28
Density
6.9933
g/cm³
Volume
490.99
ų
Cell a
7.6446
Å
Cell b
7.6446
Å
Cell c
9.6271
Å
α Angle
89.89
°
β Angle
89.89
°
γ Angle
119.23
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
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 |
|---|---|---|---|
| 9.19 | 9.6270 | 13.0 | (0,0,0,1) |
| 13.43 | 6.5944 | 35.8 | (1,-1,0,0) |
| 16.19 | 5.4750 | 21.3 | (0,1,-1,-1) |
| 16.19 | 5.4750 | 21.3 | (1,0,-1,-1) |
| 16.29 | 5.4405 | 4.2 | (1,-1,0,1) |
| 16.29 | 5.4405 | 4.2 | (1,-1,0,-1) |
| 18.43 | 4.8135 | 55.2 | (0,0,0,2) |
| 22.74 | 3.9097 | 5.2 | (1,0,-1,2) |
| 22.74 | 3.9097 | 5.2 | (0,1,-1,2) |
| 22.82 | 3.8974 | 6.5 | (0,1,-1,-2) |
| 22.82 | 3.8974 | 6.5 | (1,0,-1,-2) |
| 23.00 | 3.8670 | 50.6 | (1,1,-2,0) |
| 23.27 | 3.8220 | 47.3 | (1,-2,1,0) |
| 23.27 | 3.8220 | 47.3 | (2,-1,-1,0) |
| 24.78 | 3.5931 | 7.4 | (1,1,-2,1) |
| 24.85 | 3.5836 | 25.6 | (1,1,-2,-1) |
| 25.05 | 3.5546 | 24.3 | (2,-1,-1,1) |
| 25.05 | 3.5546 | 24.3 | (1,-2,1,-1) |
| 25.09 | 3.5500 | 6.7 | (1,-2,1,1) |
| 25.09 | 3.5499 | 6.7 | (2,-1,-1,-1) |
| 27.04 | 3.2972 | 14.6 | (2,-2,0,0) |
| 27.80 | 3.2090 | 1.5 | (0,0,0,3) |
| 28.29 | 3.1551 | 8.0 | (0,2,-2,1) |
| 28.29 | 3.1551 | 8.0 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-0.82500
eV/atom
Energy/atom
-19.07015
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0702
eV/atom
Volume/atom
17.54
ų
c/a Ratio
1.2593
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.643
Element Family
PostTransition-Noble
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9887
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2198
J/mol·K
Ω Parameter
0.4077
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.810%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3134
smaller = more stable mixing
VEC
4.393
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.893
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7132
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292843
Reference Citation
The crystal structure and related material properties of La4Al18ZnIr5 were obtained from the Materials Project database (MP-ID: mp-3292843, 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_La4Al18ZnIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64461326
_cell_length_b 7.64462383
_cell_length_c 9.62711507
_cell_angle_alpha 89.88895322
_cell_angle_beta 89.88867510
_cell_angle_gamma 119.22502270
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Al18ZnIr5
_chemical_formula_sum 'La4 Al18 Zn1 Ir5'
_cell_volume 490.99156081
_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 0.99605403 0.67579836 0.24859052 1.0
La La1 1 0.00394597 0.32420164 0.75140948 1.0
La La2 1 0.67579736 0.99605503 0.24859152 1.0
La La3 1 0.32420264 0.00394497 0.75140848 1.0
Al Al4 1 0.14169253 0.14169253 0.25980508 1.0
Al Al5 1 0.85830747 0.85830747 0.74019492 1.0
Al Al6 1 0.00794047 0.34660483 0.07586828 1.0
Al Al7 1 0.99205953 0.65339517 0.92413172 1.0
Al Al8 1 0.99730211 0.66342575 0.56839053 1.0
Al Al9 1 0.33657425 0.00269789 0.43161047 1.0
Al Al10 1 0.00269789 0.33657425 0.43160947 1.0
Al Al11 1 0.66342575 0.99730211 0.56838953 1.0
Al Al12 1 0.65339617 0.99205953 0.92413172 1.0
Al Al13 1 0.34660383 0.00794047 0.07586828 1.0
Al Al14 1 0.33468611 0.33468611 0.54192916 1.0
Al Al15 1 0.66531389 0.66531389 0.45807084 1.0
Al Al16 1 0.65359074 0.65359074 0.05448807 1.0
Al Al17 1 0.34640926 0.34640926 0.94551193 1.0
Al Al18 1 0.34112567 0.54793406 0.25209587 1.0
Al Al19 1 0.65887433 0.45206594 0.74790413 1.0
Al Al20 1 0.54793406 0.34112567 0.25209587 1.0
Al Al21 1 0.45206594 0.65887433 0.74790413 1.0
Zn Zn22 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir23 1 0.67096558 0.32903142 0.00000100 1.0
Ir Ir24 1 0.32903442 0.67096858 0.99999900 1.0
Ir Ir25 1 0.32926949 0.67073051 0.50000000 1.0
Ir Ir26 1 0.67073051 0.32926949 0.50000000 1.0
Ir Ir27 1 0.00000000 0.00000000 0.50000000 1.0
