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Li3PrBi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018770 · Space group: P-3m1 (#164)

Basic Information

Formula
Li3PrBi2
MP-ID
mp-1018770
Elements
3
Sites
6
Density
6.6759
g/cm³
Volume
144.19
ų
Cell a
4.7079
Å
Cell b
4.7018
Å
Cell c
7.5185
Å
α Angle
90.00
°
β Angle
90.09
°
γ Angle
119.96
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
11.77 7.5185 29.7 (0,0,0,1)
21.79 4.0789 1.9 (1,0,-1,0)
21.82 4.0736 4.4 (1,-1,0,0)
23.67 3.7593 31.7 (0,0,0,2)
24.82 3.5879 16.6 (1,0,-1,-1)
24.85 3.5830 98.9 (1,-1,0,-1)
24.85 3.5830 98.9 (0,1,-1,-1)
24.85 3.5826 100.0 (1,0,-1,1)
24.87 3.5804 32.2 (1,-1,0,1)
32.36 2.7667 27.9 (1,0,-1,-2)
32.39 2.7639 24.0 (1,-1,0,-2)
32.39 2.7639 24.0 (0,1,-1,-2)
32.42 2.7619 23.3 (1,0,-1,2)
32.42 2.7615 56.9 (1,-1,0,2)
35.83 2.5062 5.6 (0,0,0,3)
38.23 2.3539 43.3 (2,-1,-1,0)
38.23 2.3539 43.3 (1,1,-2,0)
38.29 2.3509 43.2 (1,-2,1,0)
40.12 2.2474 1.7 (2,-1,-1,-1)
40.12 2.2474 1.7 (1,1,-2,-1)
40.16 2.2454 1.4 (2,-1,-1,1)
40.16 2.2454 1.4 (1,1,-2,1)
40.19 2.2438 1.6 (1,-2,1,-1)
40.19 2.2438 1.6 (1,-2,1,1)
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Energy Properties

Formation Energy/atom
-0.83824
eV/atom
Energy/atom
-26.43301
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4330
eV/atom
Volume/atom
24.03
ų
c/a Ratio
1.5970

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
37.325
GPa
GVRH
27.090
GPa
Young's Modulus E
65.439
GPa
Poisson Ratio ν
0.208
Pugh Ratio K/G
1.378
Vickers Hardness Est.
6.470
GPa
Ductility
Ductile
Anisotropy
1.221
Lame λ
19.265
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

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
0.1838
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.285%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4755
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.888
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.491
Family
Li-rich Multi-Component
Matrix Element
Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2210
Homogeneous Poisson ν
0.2080
Debye Temperature
251.9
K
Sound Velocity
2,225.8
m/s
Homogeneity
0.2080

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1018770
Reference Citation

The crystal structure and related material properties of Li3PrBi2 were obtained from the Materials Project database (MP-ID: mp-1018770, 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_Li3PrBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70784880
_cell_length_b   4.70182633
_cell_length_c   7.51853191
_cell_angle_alpha   89.99997710
_cell_angle_beta   90.08698049
_cell_angle_gamma   119.95771792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3PrBi2
_chemical_formula_sum   'Li3 Pr1 Bi2'
_cell_volume   144.19061074
_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  0.66359203  0.33179551  0.64572436  1.0
  Li  Li1  1  0.33640797  0.66820449  0.35427564  1.0
  Li  Li2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pr  Pr3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Bi  Bi4  1  0.66807090  0.33403445  0.25534341  1.0
  Bi  Bi5  1  0.33192910  0.66596555  0.74465659  1.0
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