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LiAlSiO4

Elasticity Data ELA

MP-ID: mp-6326 · Space group: P6_422 (#181)

Materials Project API

Basic Information

Formula
LiAlSiO4
MP-ID
mp-6326
Elements
4
Sites
84
Density
2.3536
g/cm³
Volume
1,066.83
ų
Cell a
10.4594
Å
Cell b
10.4594
Å
Cell c
11.2603
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_422
Point Group
622
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
19.60 4.5291 8.0 (2,0,-2,0)
25.24 3.5290 100.0 (2,0,-2,2)
34.29 2.6149 4.0 (4,-2,-2,0)
39.81 2.2645 3.9 (4,0,-4,0)
43.05 2.1010 3.0 (4,0,-4,2)
47.46 1.9159 7.1 (2,-4,2,4)
47.46 1.9159 14.3 (4,-2,-2,4)
56.16 1.6378 3.3 (4,-6,2,2)
56.16 1.6378 6.7 (6,-2,-4,2)
63.62 1.4626 3.8 (6,-2,-4,4)
64.49 1.4450 10.9 (4,0,-4,6)
70.82 1.3304 2.5 (6,-6,0,4)
70.82 1.3304 1.2 (6,0,-6,4)
72.26 1.3074 1.4 (4,-8,4,0)
72.26 1.3074 2.8 (8,-4,-4,0)
75.11 1.2647 2.9 (6,-2,-4,6)
76.93 1.2394 1.3 (2,-4,2,8)
76.93 1.2394 2.6 (4,-2,-2,8)
77.93 1.2260 3.9 (8,-6,-2,2)
77.93 1.2260 1.9 (8,-2,-6,2)
84.45 1.1471 1.2 (8,-6,-2,4)
89.74 1.0928 1.2 (2,-2,0,10)
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Energy Properties

Formation Energy/atom
-3.20428
eV/atom
Energy/atom
-7.61452
eV/atom
Energy above Hull
0.0062
eV/atom
Uncorrected Energy
-7.2220
eV/atom
Volume/atom
12.70
ų
c/a Ratio
1.0766

Electronic Properties

Metallic
Non-metal
Band Gap
4.847
eV
Direct Gap
Yes
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

KVRH
114.023
GPa
GVRH
45.755
GPa
Young's Modulus E
121.071
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.492
Vickers Hardness Est.
3.433
GPa
Ductility
Brittle
Anisotropy
0.505
Lame λ
83.520
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
0.5050
Homogeneous Poisson ν
0.3230
Debye Temperature
798.2
K
Sound Velocity
4,939.6
m/s
Homogeneity
0.3230

Related Tasks

Related computation task IDs (3)
aaabnzet aaadjvmi aaaeayix

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6326
Reference Citation

The crystal structure and related material properties of LiAlSiO4 were obtained from the Materials Project database (MP-ID: mp-6326, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_LiAlSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.45943523
_cell_length_b   10.45943613
_cell_length_c   11.26025947
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000325
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlSiO4
_chemical_formula_sum   'Li12 Al12 Si12 O48'
_cell_volume   1066.83074443
_cell_formula_units_Z   12
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  0.00000000  -0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.66666700  1.0
  Li  Li2  1  0.00000000  0.50000000  0.33333300  1.0
  Li  Li3  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li4  1  0.00000000  0.00000000  0.16666700  1.0
  Li  Li5  1  0.00000000  0.00000000  0.83333300  1.0
  Li  Li6  1  0.50000000  0.00000000  0.32819391  1.0
  Li  Li7  1  0.50000000  0.50000000  0.99486091  1.0
  Li  Li8  1  0.00000000  0.50000000  0.66152791  1.0
  Li  Li9  1  0.50000000  0.00000000  0.67180609  1.0
  Li  Li10  1  0.50000000  0.50000000  0.33847209  1.0
  Li  Li11  1  0.00000000  0.50000000  0.00513909  1.0
  Al  Al12  1  0.25059090  0.25059090  0.16666700  1.0
  Al  Al13  1  1.00000000  0.74940910  0.83333300  1.0
  Al  Al14  1  0.00000000  0.25059090  0.83333300  1.0
  Al  Al15  1  0.25059090  0.00000000  0.50000000  1.0
  Al  Al16  1  0.74940910  0.74940910  0.16666700  1.0
  Al  Al17  1  0.74940910  1.00000000  0.50000000  1.0
  Al  Al18  1  0.25133407  0.50266814  0.50000000  1.0
  Al  Al19  1  0.74866593  0.25133407  0.16666700  1.0
  Al  Al20  1  0.50266814  0.25133407  0.83333300  1.0
  Al  Al21  1  0.49733186  0.74866593  0.83333300  1.0
  Al  Al22  1  0.25133407  0.74866593  0.16666700  1.0
  Al  Al23  1  0.74866593  0.49733186  0.50000000  1.0
  Si  Si24  1  0.24756104  0.00000000  -0.00000000  1.0
  Si  Si25  1  0.24756104  0.24756104  0.66666700  1.0
  Si  Si26  1  1.00000000  0.75243796  0.33333300  1.0
  Si  Si27  1  0.00000000  0.24756104  0.33333300  1.0
  Si  Si28  1  0.75243796  0.75243796  0.66666700  1.0
  Si  Si29  1  0.75243796  1.00000000  -0.00000000  1.0
  Si  Si30  1  0.24808233  0.49616666  -0.00000000  1.0
  Si  Si31  1  0.75191767  0.24808233  0.66666700  1.0
  Si  Si32  1  0.49616666  0.24808233  0.33333300  1.0
  Si  Si33  1  0.50383334  0.75191767  0.33333300  1.0
  Si  Si34  1  0.24808233  0.75191767  0.66666700  1.0
  Si  Si35  1  0.75191767  0.50383334  -0.00000000  1.0
  O  O36  1  0.89373387  0.29362843  0.26311014  1.0
  O  O37  1  0.59133000  0.39142522  0.41600566  1.0
  O  O38  1  0.60857578  0.19990478  0.74933866  1.0
  O  O39  1  0.80009522  0.40867000  0.08267166  1.0
  O  O40  1  0.19990478  0.59133000  0.08267166  1.0
  O  O41  1  0.40867000  0.80009522  0.25066134  1.0
  O  O42  1  0.40867000  0.60857578  0.41600566  1.0
  O  O43  1  0.39142522  0.80009522  0.74933866  1.0
  O  O44  1  0.60857578  0.40867000  0.91732834  1.0
  O  O45  1  0.80009522  0.39142522  0.58399434  1.0
  O  O46  1  0.19990478  0.60857578  0.58399434  1.0
  O  O47  1  0.39142522  0.59133000  0.91732834  1.0
  O  O48  1  0.59133000  0.19990478  0.25066134  1.0
  O  O49  1  0.39989355  0.29362843  0.73688986  1.0
  O  O50  1  0.70637157  0.10626613  0.07022186  1.0
  O  O51  1  0.89373387  0.60010645  0.40355586  1.0
  O  O52  1  0.10626613  0.39989355  0.40355586  1.0
  O  O53  1  0.60010645  0.89373387  0.92977714  1.0
  O  O54  1  0.60010645  0.70637157  0.73688986  1.0
  O  O55  1  0.39922825  0.30305082  0.26045321  1.0
  O  O56  1  0.70637157  0.60010645  0.59644414  1.0
  O  O57  1  0.10626613  0.70637157  0.26311014  1.0
  O  O58  1  0.29362843  0.39989355  0.59644414  1.0
  O  O59  1  0.39989355  0.10626613  0.92977714  1.0
  O  O60  1  0.19753488  0.08624542  0.09127122  1.0
  O  O61  1  0.11128946  0.19753488  0.75793822  1.0
  O  O62  1  0.08624542  0.88871054  0.42460422  1.0
  O  O63  1  0.91375458  0.11128946  0.42460422  1.0
  O  O64  1  0.88871054  0.80246512  0.75793822  1.0
  O  O65  1  0.11128946  0.91375458  0.90872878  1.0
  O  O66  1  0.80246512  0.88871054  0.57539578  1.0
  O  O67  1  0.80246512  0.91375458  0.09127122  1.0
  O  O68  1  0.08624542  0.19753488  0.24206178  1.0
  O  O69  1  0.91375458  0.80246512  0.24206178  1.0
  O  O70  1  0.88871054  0.08624542  0.90872878  1.0
  O  O71  1  0.19753488  0.11128946  0.57539578  1.0
  O  O72  1  0.39922825  0.09617742  0.40621379  1.0
  O  O73  1  0.30305082  0.39922825  0.07288079  1.0
  O  O74  1  0.09617742  0.69694918  0.73954679  1.0
  O  O75  1  0.90382258  0.30305082  0.73954679  1.0
  O  O76  1  0.69694918  0.60077175  0.07288079  1.0
  O  O77  1  0.30305082  0.90382258  0.59378621  1.0
  O  O78  1  0.60077175  0.69694918  0.26045321  1.0
  O  O79  1  0.60077175  0.90382258  0.40621379  1.0
  O  O80  1  0.09617742  0.39922825  0.92711921  1.0
  O  O81  1  0.90382258  0.60077175  0.92711921  1.0
  O  O82  1  0.69694918  0.09617742  0.59378621  1.0
  O  O83  1  0.29362843  0.89373387  0.07022186  1.0
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