Lu2AsI2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201221 · Space group: P-3m1 (#164)
Basic Information
Formula
Lu2AsI2
MP-ID
mp-3201221
Elements
3
Sites
5
Density
7.1353
g/cm³
Volume
157.94
ų
Cell a
4.0886
Å
Cell b
4.0886
Å
Cell c
10.9098
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.10 | 10.9098 | 57.3 | (0,0,0,1) |
| 16.25 | 5.4549 | 5.6 | (0,0,0,2) |
| 25.15 | 3.5408 | 15.8 | (1,0,-1,0) |
| 30.09 | 2.9700 | 100.0 | (1,0,-1,2) |
| 32.84 | 2.7275 | 4.1 | (0,0,0,4) |
| 35.38 | 2.5369 | 18.8 | (1,0,-1,3) |
| 41.38 | 2.1820 | 2.7 | (0,0,0,5) |
| 41.81 | 2.1607 | 24.8 | (1,0,-1,4) |
| 44.31 | 2.0443 | 32.5 | (2,-1,-1,0) |
| 45.12 | 2.0093 | 5.9 | (2,-1,-1,1) |
| 47.50 | 1.9143 | 2.1 | (2,-1,-1,2) |
| 49.04 | 1.8576 | 10.7 | (1,0,-1,5) |
| 50.17 | 1.8183 | 2.5 | (0,0,0,6) |
| 51.63 | 1.7704 | 2.2 | (2,0,-2,0) |
| 54.49 | 1.6839 | 18.8 | (2,0,-2,2) |
| 56.23 | 1.6358 | 5.5 | (2,-1,-1,4) |
| 56.93 | 1.6175 | 1.9 | (1,0,-1,6) |
| 57.93 | 1.5918 | 1.5 | (0,2,-2,3) |
| 57.93 | 1.5918 | 3.0 | (2,0,-2,3) |
| 59.29 | 1.5586 | 2.2 | (0,0,0,7) |
| 62.23 | 1.4918 | 4.9 | (2,-1,-1,5) |
| 62.55 | 1.4850 | 7.5 | (2,0,-2,4) |
| 65.43 | 1.4265 | 5.1 | (1,0,-1,7) |
| 68.22 | 1.3748 | 4.0 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-1.60173
eV/atom
Energy/atom
-29.59866
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.5987
eV/atom
Volume/atom
31.59
ų
c/a Ratio
2.6684
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
Lu · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.509%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6275
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.388
Family
Lu-rich Multi-Component
Matrix Element
Lu · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201221
Reference Citation
The crystal structure and related material properties of Lu2AsI2 were obtained from the Materials Project database (MP-ID: mp-3201221, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Lu2AsI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08857969
_cell_length_b 4.08857973
_cell_length_c 10.90982997
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999962
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2AsI2
_chemical_formula_sum 'Lu2 As1 I2'
_cell_volume 157.94051641
_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
Lu Lu0 1 0.66666600 0.33333500 0.13449882 1.0
Lu Lu1 1 0.33333300 0.66666700 0.86550118 1.0
As As2 1 0.00000000 0.00000000 0.00000000 1.0
I I3 1 0.33333300 0.66666700 0.31507250 1.0
I I4 1 0.66666600 0.33333500 0.68492750 1.0
