Navigation

HEAS Data Platform · Materials Science Database

LiBi4O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1176788 · Space group: P-1 (#2)

Basic Information

Formula
LiBi4O7
MP-ID
mp-1176788
Elements
3
Sites
24
Density
8.8432
g/cm³
Volume
358.60
ų
Cell a
6.8306
Å
Cell b
7.3472
Å
Cell c
8.2228
Å
α Angle
111.91
°
β Angle
110.28
°
γ Angle
85.24
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.01 6.8067 1.5 (0,1,0)
13.84 6.3979 11.9 (1,0,0)
14.26 6.2095 1.3 (0,1,-1)
17.27 5.1349 3.4 (1,1,-1)
18.52 4.7910 15.5 (1,-1,0)
19.54 4.5426 18.0 (1,1,0)
22.36 3.9768 1.7 (1,-1,-1)
22.90 3.8839 31.1 (1,1,-2)
23.40 3.8017 7.4 (0,1,-2)
23.95 3.7149 14.3 (1,0,-2)
24.84 3.5851 45.4 (0,0,2)
27.89 3.1989 58.7 (2,0,0)
28.04 3.1818 2.3 (2,1,-1)
28.69 3.1115 80.9 (1,2,-2)
28.75 3.1047 11.8 (0,2,-2)
29.05 3.0734 100.0 (1,-2,0)
30.23 2.9564 7.5 (2,-1,0)
30.40 2.9404 49.0 (1,2,0)
30.44 2.9364 65.2 (2,0,-2)
30.87 2.8966 1.1 (2,-1,-1)
31.10 2.8754 58.1 (1,-1,2)
31.22 2.8654 3.4 (1,-1,-2)
31.53 2.8375 38.9 (2,1,0)
32.22 2.7779 55.0 (0,1,2)
Get direct link

Energy Properties

Formation Energy/atom
-1.59188
eV/atom
Energy/atom
-5.93395
eV/atom
Energy above Hull
0.0933
eV/atom
Uncorrected Energy
-5.5332
eV/atom
Volume/atom
14.94
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0010
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
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8877
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3803
J/mol·K
Ω Parameter
0.3990
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.075%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8463
smaller = more stable mixing
VEC
4.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.648
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8080
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.527
Family
O-rich Multi-Component
Matrix Element
O · 0.583

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1176788
Reference Citation

The crystal structure and related material properties of LiBi4O7 were obtained from the Materials Project database (MP-ID: mp-1176788, 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_LiBi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83060100
_cell_length_b   7.34719422
_cell_length_c   8.22277124
_cell_angle_alpha   111.91330675
_cell_angle_beta   110.28453653
_cell_angle_gamma   85.23849674
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi4O7
_chemical_formula_sum   'Li2 Bi8 O14'
_cell_volume   358.59696367
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi2  1  0.23061000  0.61960700  0.21525500  1.0
  Bi  Bi3  1  0.65406900  0.86292900  0.14652500  1.0
  Bi  Bi4  1  0.20286400  0.60799800  0.72522900  1.0
  Bi  Bi5  1  0.67882400  0.85462000  0.62595600  1.0
  Bi  Bi6  1  0.32117600  0.14538000  0.37404400  1.0
  Bi  Bi7  1  0.79713600  0.39200200  0.27477100  1.0
  Bi  Bi8  1  0.34593100  0.13707100  0.85347500  1.0
  Bi  Bi9  1  0.76939000  0.38039300  0.78474500  1.0
  O  O10  1  0.26416300  0.85511000  0.10343500  1.0
  O  O11  1  0.03972900  0.92739600  0.73118300  1.0
  O  O12  1  0.30761300  0.91815700  0.49900100  1.0
  O  O13  1  0.16351400  0.48220400  0.42176100  1.0
  O  O14  1  0.60494400  0.67422300  0.30516500  1.0
  O  O15  1  0.45530800  0.22913900  0.17029200  1.0
  O  O16  1  0.13455800  0.38959100  0.89726900  1.0
  O  O17  1  0.86544200  0.61040900  0.10273100  1.0
  O  O18  1  0.54469200  0.77086100  0.82970800  1.0
  O  O19  1  0.39505600  0.32577700  0.69483500  1.0
  O  O20  1  0.83648600  0.51779600  0.57823900  1.0
  O  O21  1  0.69238700  0.08184300  0.50099900  1.0
  O  O22  1  0.96027100  0.07260400  0.26881700  1.0
  O  O23  1  0.73583700  0.14489000  0.89656500  1.0
Get direct link