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LiGeBO4

Elasticity Data ELA

MP-ID: mp-8873 · Space group: I-4 (#82)

Basic Information

Formula
LiGeBO4
MP-ID
mp-8873
Elements
4
Sites
7
Density
3.5251
g/cm³
Volume
72.73
ų
Cell a
4.7561
Å
Cell b
4.7561
Å
Cell c
4.7561
Å
α Angle
122.69
°
β Angle
122.69
°
γ Angle
85.40
°
Space Group
I-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
23.28 3.8202 100.0 (1,0,-1)
25.48 3.4953 12.5 (1,1,-1)
27.66 3.2255 19.7 (1,-1,0)
37.96 2.3704 45.5 (2,0,-1)
39.51 2.2808 3.4 (1,-1,1)
43.62 2.0751 11.5 (2,1,-2)
46.37 1.9583 22.5 (2,-1,-1)
47.61 1.9101 13.3 (2,0,-2)
57.11 1.6127 7.8 (2,-2,0)
60.23 1.5366 6.8 (2,2,-3)
60.30 1.5349 14.5 (3,0,-2)
62.51 1.4858 4.4 (2,-1,-2)
63.53 1.4644 4.9 (3,-1,-1)
64.61 1.4425 6.8 (2,-2,1)
67.52 1.3872 11.0 (3,1,-3)
70.44 1.3368 3.0 (3,2,-3)
70.64 1.3334 9.9 (3,-1,-2)
74.52 1.2734 3.8 (3,0,-3)
76.52 1.2449 7.5 (3,-2,-1)
81.15 1.1852 1.9 (4,0,-2)
83.90 1.1533 5.0 (3,2,-4)
85.07 1.1404 1.6 (2,-2,2)
87.73 1.1125 2.9 (4,0,-3)
87.80 1.1118 2.9 (4,-1,-2)
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Energy Properties

Formation Energy/atom
-2.49483
eV/atom
Energy/atom
-7.20957
eV/atom
Energy above Hull
0.0044
eV/atom
Uncorrected Energy
-6.8170
eV/atom
Volume/atom
10.39
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.526
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
89.133
GPa
GVRH
60.304
GPa
Young's Modulus E
147.621
GPa
Poisson Ratio ν
0.224
Pugh Ratio K/G
1.478
Vickers Hardness Est.
10.931
GPa
Ductility
Ductile
Anisotropy
0.436
Lame λ
48.930
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.143

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4360
Homogeneous Poisson ν
0.2240
Debye Temperature
746.5
K
Sound Velocity
4,578.2
m/s
Homogeneity
0.2240

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8873
Reference Citation

The crystal structure and related material properties of LiGeBO4 were obtained from the Materials Project database (MP-ID: mp-8873, 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_LiGeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75614451
_cell_length_b   4.75614451
_cell_length_c   4.75614451
_cell_angle_alpha   122.68967318
_cell_angle_beta   122.68967318
_cell_angle_gamma   85.40124410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGeBO4
_chemical_formula_sum   'Li1 Ge1 B1 O4'
_cell_volume   72.72802250
_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  0.50000000  0.50000000  0.00000000  1.0
  Ge  Ge1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.25000000  0.75000000  0.50000000  1.0
  O  O3  1  0.30066400  0.41961700  0.45508500  1.0
  O  O4  1  0.96453200  0.84557900  0.54491500  1.0
  O  O5  1  0.15442100  0.69933600  0.11895300  1.0
  O  O6  1  0.58038300  0.03546800  0.88104700  1.0
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