LiAl(Si2O5)2

弹性数据 ELA

MP-ID: mp-6442 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

LiAl(Si2O5)2

MP-ID

mp-6442

Elements

Sites

Density

2.2895

g/cm³

Volume

444.25

Å³

Cell a

5.2280

Cell b

7.7338

Cell c

11.9480

α Angle

66.87

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
12.45	7.1122	1.7	(0,1,0)
16.05	5.5220	3.3	(0,1,2)
16.13	5.4938	2.5	(0,0,2)
18.80	4.7208	7.9	(1,0,1)
20.75	4.2801	4.7	(1,1,1)
23.43	3.7964	94.2	(1,1,2)
23.49	3.7872	100.0	(1,0,2)
23.88	3.7269	71.9	(0,2,2)
24.05	3.7010	68.2	(0,1,-2)
24.33	3.6590	4.8	(1,1,-1)
25.04	3.5561	30.9	(0,2,0)
28.33	3.1506	7.3	(1,1,3)
28.77	3.1032	3.3	(1,2,1)
29.43	3.0347	9.4	(1,2,2)
29.57	3.0207	8.9	(1,1,-2)
29.78	2.9997	3.9	(1,0,3)
32.43	2.7610	3.7	(0,2,4)
32.60	2.7469	3.7	(0,0,4)
34.03	2.6347	2.9	(1,2,-1)
34.31	2.6140	13.9	(2,0,0)
34.83	2.5757	4.1	(0,3,2)
35.03	2.5614	3.2	(0,2,-2)
36.42	2.4667	2.9	(2,1,1)
36.63	2.4535	3.7	(2,1,0)

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Energy Properties

Formation Energy/atom

-3.24376

eV/atom

Energy/atom

-8.04597

eV/atom

Energy above Hull

0.0018

eV/atom

Uncorrected Energy

-7.6166

eV/atom

Volume/atom

13.88

Å³

c/a Ratio

2.2854

Electronic Properties

Metallic

Non-metal

Band Gap

5.322

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

63.864

GPa

G_VRH

44.628

GPa

Young's Modulus E

108.590

GPa

Poisson Ratio ν

0.217

Pugh Ratio K/G

1.431

Vickers Hardness Est.

9.132

GPa

Ductility

Ductile

Anisotropy

1.147

Lame λ

34.112

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.250

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1470

Homogeneous Poisson ν

0.2170

Debye Temperature

773.6

Sound Velocity

4,883.0

m/s

Homogeneity

0.2170

Related Tasks

Related computation task IDs (3)

aaacessw aaaclpjs aaadzksm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6442

Reference Citation

The crystal structure and related material properties of LiAl(Si2O5)2 were obtained from the Materials Project database (MP-ID: mp-6442, 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…

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Raw CIF Data

# generated using pymatgen
data_LiAl(Si2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22794900
_cell_length_b   7.73384100
_cell_length_c   11.94802308
_cell_angle_alpha   66.87034760
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl(Si2O5)2
_chemical_formula_sum   'Li2 Al2 Si8 O20'
_cell_volume   444.25288025
_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  0.25747700  0.50000000  0.75000000  1.0
  Li  Li1  1  0.74252300  0.50000000  0.25000000  1.0
  Al  Al2  1  0.75785400  0.50000000  0.75000000  1.0
  Al  Al3  1  0.24214600  0.50000000  0.25000000  1.0
  Si  Si4  1  0.99914500  0.78950300  0.35210100  1.0
  Si  Si5  1  0.99914500  0.21049700  0.14789900  1.0
  Si  Si6  1  0.00085500  0.21049700  0.64789900  1.0
  Si  Si7  1  0.00085500  0.78950300  0.85210100  1.0
  Si  Si8  1  0.50475900  0.78938800  0.00189700  1.0
  Si  Si9  1  0.49524100  0.21061200  0.99810300  1.0
  Si  Si10  1  0.50475900  0.21061200  0.49810300  1.0
  Si  Si11  1  0.49524100  0.78938800  0.50189700  1.0
  O  O12  1  0.78715300  0.25071800  0.54102400  1.0
  O  O13  1  0.02214800  0.63501500  0.29194300  1.0
  O  O14  1  0.97785200  0.63501500  0.79194300  1.0
  O  O15  1  0.02214800  0.36498500  0.20805700  1.0
  O  O16  1  0.97785200  0.36498500  0.70805700  1.0
  O  O17  1  0.21284700  0.74928200  0.45897600  1.0
  O  O18  1  0.78715300  0.74928200  0.95897600  1.0
  O  O19  1  0.21284700  0.25071800  0.04102400  1.0
  O  O20  1  0.28745400  0.22845600  0.59061400  1.0
  O  O21  1  0.46195300  0.63359500  0.13884200  1.0
  O  O22  1  0.50000000  0.00000000  0.50000000  1.0
  O  O23  1  0.50000000  0.00000000  0.00000000  1.0
  O  O24  1  0.95661100  0.00000000  0.75000000  1.0
  O  O25  1  0.04338900  0.00000000  0.25000000  1.0
  O  O26  1  0.71254600  0.22845600  0.09061400  1.0
  O  O27  1  0.46195300  0.36640500  0.36115800  1.0
  O  O28  1  0.28745400  0.77154400  0.90938600  1.0
  O  O29  1  0.71254600  0.77154400  0.40938600  1.0
  O  O30  1  0.53804700  0.36640500  0.86115800  1.0
  O  O31  1  0.53804700  0.63359500  0.63884200  1.0

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