YbLu18TiIr12
高熵材料 HEAMP-ID: mp-3295161 · Space group: P-4 (#81)
Basic Information
Formula
YbLu18TiIr12
MP-ID
mp-3295161
Elements
4
Sites
32
Density
13.7361
g/cm³
Volume
686.27
ų
Cell a
6.1804
Å
Cell b
10.5376
Å
Cell c
10.5376
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 8.39 | 10.5376 | 1.3 | (0,1,0) |
| 11.88 | 7.4512 | 7.6 | (0,1,1) |
| 16.83 | 5.2688 | 3.4 | (0,2,0) |
| 18.83 | 4.7126 | 1.0 | (0,2,1) |
| 22.17 | 4.0095 | 1.4 | (1,2,0) |
| 23.74 | 3.7474 | 31.5 | (1,2,1) |
| 23.88 | 3.7256 | 2.9 | (0,2,2) |
| 26.75 | 3.3323 | 1.2 | (0,3,1) |
| 28.89 | 3.0902 | 4.5 | (2,0,0) |
| 29.24 | 3.0538 | 1.3 | (1,3,0) |
| 30.14 | 2.9653 | 15.4 | (2,1,0) |
| 30.48 | 2.9331 | 88.9 | (1,3,1) |
| 30.59 | 2.9226 | 1.2 | (0,3,2) |
| 33.62 | 2.6656 | 19.4 | (2,2,0) |
| 33.93 | 2.6421 | 81.7 | (1,3,2) |
| 34.71 | 2.5842 | 93.8 | (2,2,1) |
| 36.17 | 2.4837 | 8.6 | (0,3,3) |
| 37.82 | 2.3785 | 2.2 | (2,2,2) |
| 38.10 | 2.3618 | 99.8 | (1,4,1) |
| 38.20 | 2.3563 | 100.0 | (0,4,2) |
| 38.81 | 2.3201 | 41.4 | (2,3,0) |
| 39.78 | 2.2659 | 49.1 | (2,3,1) |
| 40.99 | 2.2017 | 29.5 | (1,4,2) |
| 42.58 | 2.1234 | 24.3 | (2,3,2) |
Energy Properties
Formation Energy/atom
-1.00557
eV/atom
Energy/atom
-43.60611
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.6061
eV/atom
Volume/atom
21.45
ų
c/a Ratio
1.7050
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0061
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.563
Element Family
Lanthanide
Solute Fraction
0.438
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9081
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5496
J/mol·K
Ω Parameter
7.6336
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.807%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4513
smaller = more stable mixing
VEC
5.063
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.181
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6550
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295161
Reference Citation
The crystal structure and related material properties of YbLu18TiIr12 were obtained from the Materials Project database (MP-ID: mp-3295161, 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_YbLu18TiIr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18038029
_cell_length_b 10.53758564
_cell_length_c 10.53758564
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbLu18TiIr12
_chemical_formula_sum 'Yb1 Lu18 Ti1 Ir12'
_cell_volume 686.27382264
_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
Yb Yb0 1 0.50000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.37706078 0.83585338 0.54257598 1.0
Lu Lu2 1 0.87815406 0.66043654 0.54173018 1.0
Lu Lu3 1 0.87815406 0.83956346 0.95826982 1.0
Lu Lu4 1 0.37706078 0.66414662 0.95742402 1.0
Lu Lu5 1 0.88017918 0.53788254 0.83827534 1.0
Lu Lu6 1 0.37923917 0.96181815 0.83397818 1.0
Lu Lu7 1 0.37923917 0.53818185 0.66602182 1.0
Lu Lu8 1 0.88017918 0.96211746 0.66172466 1.0
Lu Lu9 1 0.62076083 0.16602182 0.46181915 1.0
Lu Lu10 1 0.11982082 0.33827534 0.46211846 1.0
Lu Lu11 1 0.11982082 0.16172466 0.03788254 1.0
Lu Lu12 1 0.62076083 0.33397818 0.03818185 1.0
Lu Lu13 1 0.12184594 0.45827082 0.16043654 1.0
Lu Lu14 1 0.62293922 0.04257598 0.16414662 1.0
Lu Lu15 1 0.62293922 0.45742502 0.33585338 1.0
Lu Lu16 1 0.12184594 0.04173018 0.33956346 1.0
Lu Lu17 1 0.50000000 0.75000000 0.25000000 1.0
Lu Lu18 1 0.00000000 0.75000000 0.25000000 1.0
Ti Ti19 1 0.00000000 0.25000000 0.75000000 1.0
Ir Ir20 1 0.25425684 0.90303586 0.09418691 1.0
Ir Ir21 1 0.74574316 0.59418691 0.09696414 1.0
Ir Ir22 1 0.74574316 0.90581309 0.40303586 1.0
Ir Ir23 1 0.25425684 0.59696414 0.40581309 1.0
Ir Ir24 1 0.76779254 0.09917062 0.89482615 1.0
Ir Ir25 1 0.23220746 0.39482615 0.90082938 1.0
Ir Ir26 1 0.23220746 0.10517385 0.59917062 1.0
Ir Ir27 1 0.76779254 0.40082938 0.60517385 1.0
Ir Ir28 1 0.12449186 0.75000000 0.75000000 1.0
Ir Ir29 1 0.62632548 0.75000000 0.75000000 1.0
Ir Ir30 1 0.87550814 0.25000000 0.25000000 1.0
Ir Ir31 1 0.37367452 0.25000000 0.25000000 1.0
