Li2Dy5P12Ir17
High-Entropy Materials HEAMP-ID: mp-3292403 · Space group: Amm2 (#38)
Basic Information
Formula
Li2Dy5P12Ir17
MP-ID
mp-3292403
Elements
4
Sites
36
Density
13.5682
g/cm³
Volume
546.54
ų
Cell a
12.5878
Å
Cell b
12.6818
Å
Cell c
3.9436
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.76
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 8.03 | 11.0097 | 6.4 | (0,1,0) |
| 8.09 | 10.9281 | 3.1 | (1,0,0) |
| 13.97 | 6.3407 | 4.2 | (1,1,0) |
| 16.10 | 5.5049 | 1.6 | (0,2,0) |
| 16.22 | 5.4641 | 4.4 | (2,0,0) |
| 21.38 | 4.1568 | 5.0 | (1,2,0) |
| 21.44 | 4.1436 | 5.9 | (2,1,0) |
| 21.56 | 4.1218 | 2.1 | (3,-1,0) |
| 22.55 | 3.9436 | 1.2 | (0,0,1) |
| 23.97 | 3.7126 | 1.8 | (0,1,1) |
| 26.62 | 3.3488 | 1.8 | (1,1,1) |
| 26.68 | 3.3418 | 4.2 | (2,-1,1) |
| 27.90 | 3.1978 | 3.0 | (2,0,1) |
| 28.15 | 3.1703 | 21.3 | (2,2,0) |
| 28.36 | 3.1469 | 7.5 | (4,-2,0) |
| 29.26 | 3.0518 | 1.9 | (1,3,0) |
| 29.52 | 3.0258 | 1.9 | (4,-1,0) |
| 31.26 | 2.8610 | 4.1 | (1,2,1) |
| 31.31 | 2.8566 | 11.7 | (2,1,1) |
| 31.39 | 2.8495 | 8.2 | (3,-1,1) |
| 33.35 | 2.6866 | 1.9 | (0,3,1) |
| 35.60 | 2.5218 | 1.1 | (2,3,0) |
| 35.67 | 2.5169 | 2.5 | (3,2,0) |
| 35.90 | 2.5013 | 3.2 | (5,-2,0) |
Energy Properties
Formation Energy/atom
-0.98562
eV/atom
Energy/atom
-33.28608
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.2861
eV/atom
Volume/atom
15.18
ų
c/a Ratio
0.3133
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
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 · 0.472
Element Family
5d-TM
Solute Fraction
0.528
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1553
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6049
J/mol·K
Ω Parameter
4.7132
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.789%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4161
smaller = more stable mixing
VEC
7.361
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.378
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8334
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292403
Reference Citation
The crystal structure and related material properties of Li2Dy5P12Ir17 were obtained from the Materials Project database (MP-ID: mp-3292403, 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_Li2Dy5P12Ir17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58777857
_cell_length_b 12.68176675
_cell_length_c 3.94363252
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.75513802
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Dy5P12Ir17
_chemical_formula_sum 'Li2 Dy5 P12 Ir17'
_cell_volume 546.54033925
_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
Li Li0 1 0.99827187 0.44037108 0.50000000 1.0
Li Li1 1 0.55790080 0.55962892 0.50000000 1.0
Dy Dy2 1 0.33224249 0.66177163 0.50000000 1.0
Dy Dy3 1 0.67047186 0.33822837 0.50000000 1.0
Dy Dy4 1 0.00211838 0.80914322 0.00000000 1.0
Dy Dy5 1 0.19297516 0.19085678 0.00000000 1.0
Dy Dy6 1 0.81112028 0.00000000 0.00000000 1.0
P P7 1 0.99946590 0.62961822 0.50000000 1.0
P P8 1 0.36984768 0.37038178 0.50000000 1.0
P P9 1 0.63982484 0.00000000 0.50000000 1.0
P P10 1 0.51381337 0.68399990 0.00000000 1.0
P P11 1 0.30614712 0.82221601 0.00000000 1.0
P P12 1 0.16633248 0.47902293 0.00000000 1.0
P P13 1 0.48393111 0.17778399 0.00000000 1.0
P P14 1 0.68730955 0.52097707 0.00000000 1.0
P P15 1 0.82981348 0.31600010 0.00000000 1.0
P P16 1 0.99776072 0.17749614 0.50000000 1.0
P P17 1 0.82026458 0.82250386 0.50000000 1.0
P P18 1 0.17860064 0.00000000 0.50000000 1.0
Ir Ir19 1 0.50290224 0.86571200 0.00000000 1.0
Ir Ir20 1 0.12920317 0.63794304 0.00000000 1.0
Ir Ir21 1 0.35593120 0.48830185 0.00000000 1.0
Ir Ir22 1 0.49126113 0.36205696 0.00000000 1.0
Ir Ir23 1 0.86763035 0.51169815 0.00000000 1.0
Ir Ir24 1 0.63719123 0.13428800 0.00000000 1.0
Ir Ir25 1 0.45921510 0.00000000 0.50000000 1.0
Ir Ir26 1 0.99597357 0.27709247 0.00000000 1.0
Ir Ir27 1 0.71888210 0.72290753 0.00000000 1.0
Ir Ir28 1 0.28675454 0.00000000 0.00000000 1.0
Ir Ir29 1 0.62196445 0.80745895 0.50000000 1.0
Ir Ir30 1 0.19956750 0.82316980 0.50000000 1.0
Ir Ir31 1 0.17738395 0.36942059 0.50000000 1.0
Ir Ir32 1 0.37639870 0.17683020 0.50000000 1.0
Ir Ir33 1 0.80796336 0.63057941 0.50000000 1.0
Ir Ir34 1 0.81450650 0.19254105 0.50000000 1.0
Ir Ir35 1 0.99905662 0.00000000 0.50000000 1.0
