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Li3YBi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018782 · Space group: P-3m1 (#164)

Basic Information

Formula
Li3YBi2
MP-ID
mp-1018782
Elements
3
Sites
6
Density
6.4215
g/cm³
Volume
136.46
ų
Cell a
4.6388
Å
Cell b
4.6373
Å
Cell c
7.3243
Å
α Angle
89.99
°
β Angle
89.98
°
γ Angle
119.99
°
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
12.08 7.3243 21.6 (0,0,0,1)
22.13 4.0176 8.9 (1,0,-1,0)
22.13 4.0165 9.2 (1,-1,0,0)
22.13 4.0163 9.2 (0,1,-1,0)
24.30 3.6622 57.8 (0,0,0,2)
25.28 3.5233 36.2 (1,0,-1,1)
25.29 3.5221 99.5 (0,1,-1,1)
25.29 3.5220 99.6 (1,-1,0,1)
25.29 3.5216 100.0 (1,0,-1,-1)
25.29 3.5215 35.9 (1,-1,0,-1)
25.29 3.5210 35.9 (0,1,-1,-1)
33.09 2.7072 21.3 (1,0,-1,2)
33.10 2.7066 28.1 (0,1,-1,2)
33.10 2.7064 28.0 (1,-1,0,2)
33.11 2.7059 21.5 (1,-1,0,-2)
33.11 2.7058 27.7 (1,0,-1,-2)
33.11 2.7056 21.5 (0,1,-1,-2)
36.81 2.4414 1.1 (0,0,0,3)
38.83 2.3194 46.8 (2,-1,-1,0)
38.83 2.3193 46.8 (1,1,-2,0)
38.84 2.3186 46.8 (1,-2,1,0)
40.80 2.2114 1.1 (2,-1,-1,1)
40.81 2.2114 1.2 (1,1,-2,1)
40.81 2.2109 1.1 (2,-1,-1,-1)
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Energy Properties

Formation Energy/atom
-0.80470
eV/atom
Energy/atom
-24.88441
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.8844
eV/atom
Volume/atom
22.74
ų
c/a Ratio
1.5789

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

Elastic data not available

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
0.1543
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.220%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4697
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.606
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
0.518
Family
Li-rich Multi-Component
Matrix Element
Li · 0.500

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1018782
Reference Citation

The crystal structure and related material properties of Li3YBi2 were obtained from the Materials Project database (MP-ID: mp-1018782, 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_Li3YBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63875294
_cell_length_b   4.63725585
_cell_length_c   7.32432463
_cell_angle_alpha   89.99428878
_cell_angle_beta   89.97589152
_cell_angle_gamma   119.99306065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3YBi2
_chemical_formula_sum   'Li3 Y1 Bi2'
_cell_volume   136.45542753
_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  0.66634210  0.33311883  0.35093707  1.0
  Li  Li1  1  0.33365790  0.66688117  0.64906293  1.0
  Li  Li2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Y  Y3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Bi  Bi4  1  0.66715362  0.33368477  0.75258660  1.0
  Bi  Bi5  1  0.33284638  0.66631523  0.24741340  1.0
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