LiAl(SiO3)2

Elasticity Data ELA

MP-ID: mp-6340 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

LiAl(SiO3)2

MP-ID

mp-6340

Elements

Sites

Density

3.0713

g/cm³

Volume

201.23

Å³

Cell a

6.4100

Cell b

6.4100

Cell c

5.2750

α Angle

74.68

β Angle

74.68

γ Angle

82.74

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.35	6.1706	14.5	(1,0,0)
19.72	4.5024	10.6	(1,1,0)
20.14	4.4088	20.9	(1,0,1)
20.97	4.2364	33.6	(1,-1,0)
25.69	3.4683	23.1	(1,0,-1)
27.75	3.2150	25.4	(1,-1,1)
28.94	3.0853	3.1	(2,0,0)
30.23	2.9567	100.0	(2,0,1)
30.77	2.9059	9.8	(2,1,1)
31.62	2.8293	55.0	(2,1,0)
33.25	2.6948	6.9	(2,-1,0)
34.75	2.5814	7.9	(1,1,2)
36.26	2.4778	1.4	(2,-1,1)
36.40	2.4686	36.3	(0,0,2)
37.94	2.3718	11.6	(2,0,-1)
40.05	2.2512	2.6	(2,2,0)
40.94	2.2044	1.9	(2,0,2)
41.73	2.1643	5.5	(2,1,-1)
42.38	2.1329	1.2	(1,-1,2)
42.60	2.1222	16.7	(1,0,-2)
43.38	2.0858	10.9	(3,0,1)
43.86	2.0642	2.3	(2,2,2)
44.02	2.0569	2.2	(3,0,0)
46.66	1.9466	9.2	(2,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-3.19459

eV/atom

Energy/atom

-7.81388

eV/atom

Energy above Hull

0.0346

eV/atom

Uncorrected Energy

-7.4017

eV/atom

Volume/atom

10.06

Å³

c/a Ratio

0.8229

Electronic Properties

Metallic

Non-metal

Band Gap

5.368

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

132.634

GPa

G_VRH

77.257

GPa

Young's Modulus E

194.087

GPa

Poisson Ratio ν

0.256

Pugh Ratio K/G

1.717

Vickers Hardness Est.

10.516

GPa

Ductility

Ductile

Anisotropy

0.369

Lame λ

81.129

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3690

Homogeneous Poisson ν

0.2560

Debye Temperature

978.3

Sound Velocity

5,572.1

m/s

Homogeneity

0.2560

Related Tasks

Related computation task IDs (3)

aaabmrhb aaaddbge aaadsntq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6340

Reference Citation

The crystal structure and related material properties of LiAl(SiO3)2 were obtained from the Materials Project database (MP-ID: mp-6340, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40997695
_cell_length_b   6.40997695
_cell_length_c   5.27498514
_cell_angle_alpha   74.67612941
_cell_angle_beta   74.67612941
_cell_angle_gamma   82.73736376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl(SiO3)2
_chemical_formula_sum   'Li2 Al2 Si4 O12'
_cell_volume   201.22707525
_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  0.27050000  0.72950000  0.75000000  1.0
  Li  Li1  1  0.72950000  0.27050000  0.25000000  1.0
  Al  Al2  1  0.90547000  0.09453000  0.75000000  1.0
  Al  Al3  1  0.09453000  0.90547000  0.25000000  1.0
  Si  Si4  1  0.80004400  0.61327700  0.75797700  1.0
  Si  Si5  1  0.38672300  0.19995600  0.74202300  1.0
  Si  Si6  1  0.19995600  0.38672300  0.24202300  1.0
  Si  Si7  1  0.61327700  0.80004400  0.25797700  1.0
  O  O8  1  0.97387200  0.80792700  0.64095900  1.0
  O  O9  1  0.19207300  0.02612800  0.85904100  1.0
  O  O10  1  0.02612800  0.19207300  0.35904100  1.0
  O  O11  1  0.80792700  0.97387200  0.14095900  1.0
  O  O12  1  0.90039100  0.36790100  0.79985000  1.0
  O  O13  1  0.63209900  0.09960900  0.70015000  1.0
  O  O14  1  0.09960900  0.63209900  0.20015000  1.0
  O  O15  1  0.36790100  0.90039100  0.29985000  1.0
  O  O16  1  0.62746400  0.66257400  0.56483100  1.0
  O  O17  1  0.33742600  0.37253600  0.93516900  1.0
  O  O18  1  0.37253600  0.33742600  0.43516900  1.0
  O  O19  1  0.66257400  0.62746400  0.06483100  1.0

Get direct link