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Li2Pr2Ni15

High-Entropy Materials HEA Traditional Materials TRA

MP-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
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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