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Li3Al(BO3)2

Elasticity Data ELA

MP-ID: mp-6097 · Space group: P-1 (#2)

Basic Information

Formula
Li3Al(BO3)2
MP-ID
mp-6097
Elements
4
Sites
24
Density
2.2884
g/cm³
Volume
240.07
ų
Cell a
4.9191
Å
Cell b
6.3285
Å
Cell c
8.0457
Å
α Angle
73.48
°
β Angle
89.06
°
γ Angle
89.10
°
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
11.47 7.7128 3.7 (0,0,1)
14.60 6.0668 22.4 (0,1,0)
15.81 5.6049 14.2 (0,1,1)
18.04 4.9181 11.4 (1,0,0)
21.05 4.2210 17.0 (0,1,-1)
21.30 4.1705 16.2 (1,0,1)
21.55 4.1234 1.8 (1,0,-1)
23.06 3.8564 2.6 (0,0,2)
23.15 3.8422 10.0 (1,1,0)
23.56 3.7766 27.8 (0,1,2)
23.83 3.7335 22.9 (1,1,1)
27.84 3.2049 5.1 (1,1,-1)
27.87 3.2011 6.5 (1,-1,1)
28.39 3.1436 4.0 (0,2,1)
29.54 3.0239 29.5 (1,1,2)
29.62 3.0164 3.9 (1,0,-2)
30.11 2.9676 17.7 (1,-1,-2)
30.81 2.9024 4.5 (0,1,-2)
31.93 2.8025 100.0 (0,2,2)
33.57 2.6695 2.7 (1,2,1)
33.78 2.6536 5.4 (0,1,3)
34.56 2.5952 1.5 (1,2,0)
34.72 2.5839 9.0 (0,2,-1)
34.90 2.5709 7.6 (0,0,3)
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Energy Properties

Formation Energy/atom
-2.84837
eV/atom
Energy/atom
-7.22495
eV/atom
Energy above Hull
0.0214
eV/atom
Uncorrected Energy
-6.8815
eV/atom
Volume/atom
10.00
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
4.825
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
66.385
GPa
GVRH
39.258
GPa
Young's Modulus E
98.381
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.691
Vickers Hardness Est.
6.259
GPa
Ductility
Ductile
Anisotropy
2.350
Lame λ
40.213
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.167

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.3500
Homogeneous Poisson ν
0.2530
Debye Temperature
848.7
K
Sound Velocity
4,599.9
m/s
Homogeneity
0.2530

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6097
Reference Citation

The crystal structure and related material properties of Li3Al(BO3)2 were obtained from the Materials Project database (MP-ID: mp-6097, 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_Li3Al(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91906900
_cell_length_b   6.32850474
_cell_length_c   8.04566506
_cell_angle_alpha   73.47730043
_cell_angle_beta   89.05525673
_cell_angle_gamma   89.09596913
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Al(BO3)2
_chemical_formula_sum   'Li6 Al2 B4 O12'
_cell_volume   240.07328427
_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  0.82999000  0.23674600  0.61141800  1.0
  Li  Li1  1  0.68141900  0.39755600  0.92935200  1.0
  Li  Li2  1  0.82349300  0.53088600  0.26162500  1.0
  Li  Li3  1  0.17650700  0.46911400  0.73837500  1.0
  Li  Li4  1  0.17001000  0.76325400  0.38858200  1.0
  Li  Li5  1  0.31858100  0.60244400  0.07064800  1.0
  Al  Al6  1  0.64996400  0.05548800  0.27485800  1.0
  Al  Al7  1  0.35003600  0.94451200  0.72514200  1.0
  B  B8  1  0.83497900  0.82373800  0.90729900  1.0
  B  B9  1  0.16502100  0.17626200  0.09270100  1.0
  B  B10  1  0.34239600  0.32112300  0.43004600  1.0
  B  B11  1  0.65760400  0.67887700  0.56995400  1.0
  O  O12  1  0.28990500  0.33930700  0.97030600  1.0
  O  O13  1  0.71009500  0.66069300  0.02969400  1.0
  O  O14  1  0.38830100  0.74277800  0.60533700  1.0
  O  O15  1  0.61169900  0.25722200  0.39466300  1.0
  O  O16  1  0.21159500  0.49229600  0.32104600  1.0
  O  O17  1  0.78840500  0.50770400  0.67895400  1.0
  O  O18  1  0.11905900  0.83656400  0.89435300  1.0
  O  O19  1  0.88094100  0.16343600  0.10564700  1.0
  O  O20  1  0.22741300  0.20357600  0.59052400  1.0
  O  O21  1  0.77258700  0.79642400  0.40947600  1.0
  O  O22  1  0.68669700  0.98183200  0.78194000  1.0
  O  O23  1  0.31330300  0.01816800  0.21806000  1.0
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