Li2Pr2Ni15
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3295973 · Space group: R-3m (#166)
Basic Information
Formula
Li2Pr2Ni15
MP-ID
mp-3295973
Elements
3
Sites
19
Density
8.0767
g/cm³
Volume
241.80
ų
Cell a
6.2661
Å
Cell b
6.2661
Å
Cell c
6.2661
Å
α Angle
83.64
°
β Angle
83.64
°
γ Angle
83.64
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 14.29 | 6.1965 | 11.6 | (1,0,0) |
| 19.22 | 4.6179 | 3.3 | (1,1,0) |
| 21.27 | 4.1782 | 2.9 | (1,0,-1) |
| 21.27 | 4.1782 | 1.5 | (0,1,-1) |
| 22.23 | 3.9985 | 1.1 | (1,1,1) |
| 25.72 | 3.4642 | 14.9 | (1,1,-1) |
| 28.82 | 3.0982 | 5.8 | (2,0,0) |
| 30.96 | 2.8888 | 33.3 | (2,1,0) |
| 32.31 | 2.7704 | 2.9 | (2,1,1) |
| 33.61 | 2.6668 | 2.2 | (2,-1,0) |
| 33.61 | 2.6668 | 11.2 | (2,0,-1) |
| 36.09 | 2.4887 | 6.9 | (2,1,-1) |
| 37.28 | 2.4123 | 23.1 | (2,-1,-1) |
| 39.01 | 2.3090 | 13.9 | (2,2,0) |
| 43.31 | 2.0891 | 27.0 | (2,0,-2) |
| 43.31 | 2.0891 | 13.5 | (0,2,-2) |
| 43.83 | 2.0655 | 100.0 | (3,0,0) |
| 44.85 | 2.0209 | 6.9 | (3,1,0) |
| 45.36 | 1.9995 | 3.2 | (3,1,1) |
| 45.36 | 1.9995 | 1.6 | (1,3,1) |
| 45.36 | 1.9993 | 33.9 | (2,2,2) |
| 49.21 | 1.8516 | 3.9 | (3,-1,1) |
| 49.21 | 1.8516 | 19.3 | (3,1,-1) |
| 50.61 | 1.8034 | 1.2 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.14870
eV/atom
Energy/atom
-12.95434
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.9543
eV/atom
Volume/atom
12.73
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.2057
μB
Mag. Ordering
FiM
Mag. Sites
17
Magnetization/Volume
0.025660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.789
Element Family
3d-TM
Solute Fraction
0.211
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6606
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.4921
J/mol·K
Ω Parameter
3.1787
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.740%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3503
smaller = more stable mixing
VEC
8.316
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.659
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6013
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.800
Family
Ni-based Alloy
Matrix Element
Ni · 0.789
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295973
Reference Citation
The crystal structure and related material properties of Li2Pr2Ni15 were obtained from the Materials Project database (MP-ID: mp-3295973, 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_Li2Pr2Ni15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26611639
_cell_length_b 6.26611594
_cell_length_c 6.26611596
_cell_angle_alpha 83.63896836
_cell_angle_beta 83.63897216
_cell_angle_gamma 83.63897630
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Pr2Ni15
_chemical_formula_sum 'Li2 Pr2 Ni15'
_cell_volume 241.80218122
_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 0.90698161 0.90698161 0.90698161 1.0
Li Li1 1 0.09301839 0.09301839 0.09301839 1.0
Pr Pr2 1 0.65744238 0.65744238 0.65744238 1.0
Pr Pr3 1 0.34255762 0.34255762 0.34255762 1.0
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.70229821 0.29770179 0.00000000 1.0
Ni Ni8 1 0.00000000 0.70229821 0.29770179 1.0
Ni Ni9 1 0.29770179 1.00000000 0.70229821 1.0
Ni Ni10 1 1.00000000 0.29770179 0.70229821 1.0
Ni Ni11 1 0.70229821 0.00000000 0.29770179 1.0
Ni Ni12 1 0.29770179 0.70229821 1.00000000 1.0
Ni Ni13 1 0.34139117 0.34139117 0.84436531 1.0
Ni Ni14 1 0.84436531 0.34139117 0.34139117 1.0
Ni Ni15 1 0.34139117 0.84436531 0.34139117 1.0
Ni Ni16 1 0.65860883 0.65860883 0.15563469 1.0
Ni Ni17 1 0.15563469 0.65860883 0.65860883 1.0
Ni Ni18 1 0.65860883 0.15563469 0.65860883 1.0
