LuP2Ir3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294422 · Space group: Pmmn (#59)
Basic Information
Formula
LuP2Ir3
MP-ID
mp-3294422
Elements
3
Sites
36
Density
14.6794
g/cm³
Volume
552.19
ų
Cell a
3.9352
Å
Cell b
11.1069
Å
Cell c
12.6337
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 7.00 | 12.6337 | 2.3 | (0,0,1) |
| 10.61 | 8.3416 | 2.8 | (0,1,1) |
| 21.10 | 4.2112 | 2.0 | (0,0,3) |
| 25.06 | 3.5529 | 1.4 | (0,3,1) |
| 26.69 | 3.3401 | 2.9 | (1,0,2) |
| 27.93 | 3.1941 | 10.3 | (0,3,2) |
| 28.26 | 3.1584 | 10.9 | (0,0,4) |
| 28.69 | 3.1119 | 2.8 | (1,2,1) |
| 31.11 | 2.8752 | 7.9 | (1,0,3) |
| 31.25 | 2.8623 | 4.1 | (1,2,2) |
| 32.19 | 2.7805 | 4.3 | (0,3,3) |
| 33.03 | 2.7120 | 1.6 | (0,4,1) |
| 35.31 | 2.5420 | 1.5 | (0,4,2) |
| 35.53 | 2.5267 | 2.5 | (0,0,5) |
| 36.22 | 2.4800 | 100.0 | (1,3,2) |
| 36.48 | 2.4632 | 26.7 | (1,0,4) |
| 37.40 | 2.4047 | 3.6 | (1,1,4) |
| 37.43 | 2.4029 | 7.7 | (0,3,4) |
| 38.85 | 2.3182 | 2.8 | (0,4,3) |
| 39.17 | 2.2999 | 5.0 | (0,2,5) |
| 39.69 | 2.2709 | 4.8 | (1,3,3) |
| 40.04 | 2.2516 | 1.1 | (1,2,4) |
| 40.39 | 2.2331 | 5.4 | (1,4,1) |
| 41.26 | 2.1878 | 1.8 | (0,5,1) |
Energy Properties
Formation Energy/atom
-0.95342
eV/atom
Energy/atom
-36.48044
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.4804
eV/atom
Volume/atom
15.34
ų
c/a Ratio
3.2105
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
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
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
1.1772
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.270%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3451
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
12.830
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.491
Family
Interstitial Alloy
Matrix Element
Ir · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294422
Reference Citation
The crystal structure and related material properties of LuP2Ir3 were obtained from the Materials Project database (MP-ID: mp-3294422, 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_LuP2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93515283
_cell_length_b 11.10691762
_cell_length_c 12.63367224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuP2Ir3
_chemical_formula_sum 'Lu6 P12 Ir18'
_cell_volume 552.18519694
_cell_formula_units_Z 6
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 0.00000000 0.50000000 0.52359223 1.0
Lu Lu1 1 0.50000000 0.00000000 0.47640777 1.0
Lu Lu2 1 0.50000000 0.81665255 0.20599063 1.0
Lu Lu3 1 0.50000000 0.18334745 0.20599063 1.0
Lu Lu4 1 0.00000000 0.68334745 0.79400937 1.0
Lu Lu5 1 0.00000000 0.31665255 0.79400937 1.0
P P6 1 0.50000000 0.50000000 0.87414612 1.0
P P7 1 0.00000000 0.00000000 0.12585388 1.0
P P8 1 0.50000000 0.50000000 0.36349465 1.0
P P9 1 0.00000000 0.00000000 0.63650535 1.0
P P10 1 0.50000000 0.31603211 0.61759105 1.0
P P11 1 0.50000000 0.68396789 0.61759105 1.0
P P12 1 0.00000000 0.18396789 0.38240895 1.0
P P13 1 0.00000000 0.81603211 0.38240895 1.0
P P14 1 0.50000000 0.84299827 0.89315074 1.0
P P15 1 0.50000000 0.15700173 0.89315074 1.0
P P16 1 0.00000000 0.65700173 0.10684926 1.0
P P17 1 0.00000000 0.34299827 0.10684926 1.0
Ir Ir18 1 0.50000000 0.50000000 0.18393227 1.0
Ir Ir19 1 0.00000000 0.00000000 0.81606773 1.0
Ir Ir20 1 0.50000000 0.50000000 0.69777605 1.0
Ir Ir21 1 0.00000000 0.00000000 0.30222395 1.0
Ir Ir22 1 0.00000000 0.50000000 0.96873562 1.0
Ir Ir23 1 0.50000000 0.00000000 0.03126438 1.0
Ir Ir24 1 0.50000000 0.33657673 0.00340292 1.0
Ir Ir25 1 0.50000000 0.66342327 0.00340292 1.0
Ir Ir26 1 0.00000000 0.16342327 0.99659708 1.0
Ir Ir27 1 0.00000000 0.83657673 0.99659708 1.0
Ir Ir28 1 0.50000000 0.29694626 0.43032274 1.0
Ir Ir29 1 0.50000000 0.70305374 0.43032274 1.0
Ir Ir30 1 0.00000000 0.20305374 0.56967726 1.0
Ir Ir31 1 0.00000000 0.79694626 0.56967726 1.0
Ir Ir32 1 0.50000000 0.86591969 0.71476970 1.0
Ir Ir33 1 0.50000000 0.13408031 0.71476970 1.0
Ir Ir34 1 0.00000000 0.63408031 0.28523030 1.0
Ir Ir35 1 0.00000000 0.36591969 0.28523030 1.0
