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LiAlB14

Elasticity Data ELA

MP-ID: mp-8204 · Space group: Imma (#74)

Basic Information

Formula
LiAlB14
MP-ID
mp-8204
Elements
3
Sites
32
Density
2.5168
g/cm³
Volume
244.49
ų
Cell a
7.1829
Å
Cell b
7.1829
Å
Cell c
7.1829
Å
α Angle
132.02
°
β Angle
111.19
°
γ Angle
88.23
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.88 6.3787 100.0 (0,1,-1)
13.88 6.3787 100.0 (1,0,0)
17.20 5.1568 6.1 (1,1,-1)
18.72 4.7410 24.1 (1,-1,0)
18.72 4.7409 24.1 (0,0,1)
21.90 4.0588 1.1 (1,-1,1)
25.52 3.4901 2.0 (1,1,-2)
25.52 3.4901 2.0 (2,0,-1)
25.52 3.4901 2.0 (0,2,-1)
25.52 3.4901 2.0 (1,1,0)
27.98 3.1894 6.8 (0,2,-2)
27.98 3.1894 6.8 (2,0,0)
28.14 3.1715 3.3 (0,1,-2)
28.14 3.1715 3.3 (2,-1,0)
28.14 3.1715 3.3 (1,-2,1)
28.14 3.1715 3.3 (1,0,1)
28.19 3.1657 8.2 (1,2,-2)
28.19 3.1656 8.2 (2,1,-1)
30.61 2.9203 4.8 (1,-1,-1)
33.76 2.6553 6.2 (2,-1,-1)
33.76 2.6553 3.1 (1,-2,0)
33.76 2.6552 3.1 (0,1,1)
34.26 2.6173 2.5 (1,-2,2)
34.26 2.6173 2.5 (2,-1,1)
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Energy Properties

Formation Energy/atom
-0.19104
eV/atom
Energy/atom
-7.18902
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.1890
eV/atom
Volume/atom
7.64
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.253
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
194.262
GPa
GVRH
188.166
GPa
Young's Modulus E
426.721
GPa
Poisson Ratio ν
0.134
Pugh Ratio K/G
1.032
Vickers Hardness Est.
38.251
GPa
Ductility
Ductile
Anisotropy
0.196
Lame λ
68.818
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.875
Element Family
Metalloid-Nonmetal
Solute Fraction
0.125
Interstitial Fraction
0.875

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1960
Homogeneous Poisson ν
0.1340
Debye Temperature
1,433.0
K
Sound Velocity
9,482.1
m/s
Homogeneity
0.1340

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8204
Reference Citation

The crystal structure and related material properties of LiAlB14 were obtained from the Materials Project database (MP-ID: mp-8204, 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_LiAlB14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18287629
_cell_length_b   7.18287044
_cell_length_c   7.18290350
_cell_angle_alpha   132.02188881
_cell_angle_beta   111.18722518
_cell_angle_gamma   88.23356125
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlB14
_chemical_formula_sum   'Li2 Al2 B28'
_cell_volume   244.48639068
_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  0.89979350  0.24998854  0.64979210  1.0
  Li  Li1  1  0.10020643  0.75001129  0.35020763  1.0
  Al  Al2  1  0.50000001  0.49999997  0.50000007  1.0
  Al  Al3  1  0.50000003  0.00000005  0.00000009  1.0
  B  B4  1  0.72674759  0.72117918  0.32317902  1.0
  B  B5  1  0.73037529  0.35004622  0.38032606  1.0
  B  B6  1  0.87650024  0.67124106  0.70753994  1.0
  B  B7  1  0.12350109  0.83103912  0.79474277  1.0
  B  B8  1  0.53629895  0.82875955  0.20525917  1.0
  B  B9  1  0.46370386  0.66896109  0.29246138  1.0
  B  B10  1  0.12349979  0.32875891  0.29246006  1.0
  B  B11  1  0.87649886  0.16896088  0.20525716  1.0
  B  B12  1  0.46370112  0.17124053  0.79474104  1.0
  B  B13  1  0.53629614  0.33103900  0.70753883  1.0
  B  B14  1  0.10199865  0.77882016  0.00556779  1.0
  B  B15  1  0.89800046  0.90356511  0.67681998  1.0
  B  B16  1  0.89800141  0.22117977  0.99443222  1.0
  B  B17  1  0.27325402  0.59643428  0.99443615  1.0
  B  B18  1  0.10199953  0.09643491  0.32318007  1.0
  B  B19  1  0.53028058  0.14995358  0.38032886  1.0
  B  B20  1  0.27325244  0.27882077  0.67682103  1.0
  B  B21  1  0.72674597  0.40356583  0.00556399  1.0
  B  B22  1  0.74461363  0.91445206  0.83016089  1.0
  B  B23  1  0.25538642  0.08554804  0.16983923  1.0
  B  B24  1  0.41570820  0.58554766  0.83016157  1.0
  B  B25  1  0.58429182  0.41445236  0.16983869  1.0
  B  B26  1  0.86539167  0.83344609  0.03194560  1.0
  B  B27  1  0.13460827  0.16655389  0.96805437  1.0
  B  B28  1  0.69850016  0.66655557  0.03194768  1.0
  B  B29  1  0.30149981  0.33344441  0.96805235  1.0
  B  B30  1  0.46971941  0.85004643  0.61967122  1.0
  B  B31  1  0.26962467  0.64995372  0.61967397  1.0
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