LiSc(SiO3)2

Elasticity Data ELA

MP-ID: mp-6553 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

LiSc(SiO3)2

MP-ID

mp-6553

Elements

Sites

Density

2.9669

g/cm³

Volume

228.43

Å³

Cell a

6.7302

Cell b

6.7302

Cell c

5.4137

α Angle

74.87

β Angle

74.87

γ Angle

84.69

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
13.63	6.4946	24.6	(1,0,0)
19.39	4.5783	21.9	(1,0,1)
19.58	4.5332	29.6	(1,-1,0)
24.81	3.5881	38.5	(1,0,-1)
26.39	3.3778	13.4	(1,-1,1)
27.47	3.2473	6.5	(2,0,0)
28.77	3.1031	100.0	(2,0,1)
29.64	3.0140	1.7	(2,1,1)
30.45	2.9355	59.4	(2,1,0)
31.11	2.8744	11.4	(2,-1,0)
33.80	2.6522	4.3	(1,1,2)
34.15	2.6259	9.5	(2,-1,1)
34.71	2.5848	3.3	(1,0,2)
35.45	2.5324	28.1	(0,0,2)
36.36	2.4710	19.0	(2,0,-1)
38.70	2.3269	1.0	(2,2,0)
39.36	2.2892	2.0	(2,0,2)
41.11	2.1958	15.9	(3,0,1)
41.34	2.1842	12.2	(1,0,-2)
41.62	2.1698	6.2	(3,1,1)
42.47	2.1284	7.2	(2,2,2)
43.76	2.0689	6.6	(2,-2,1)
45.06	2.0121	1.4	(2,-1,2)
45.33	2.0007	12.4	(3,-1,1)

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Energy Properties

Formation Energy/atom

-3.34078

eV/atom

Energy/atom

-8.21876

eV/atom

Energy above Hull

0.0029

eV/atom

Uncorrected Energy

-7.8066

eV/atom

Volume/atom

11.42

Å³

c/a Ratio

0.8044

Electronic Properties

Metallic

Non-metal

Band Gap

4.920

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

105.957

GPa

G_VRH

64.604

GPa

Young's Modulus E

161.075

GPa

Poisson Ratio ν

0.247

Pugh Ratio K/G

1.640

Vickers Hardness Est.

9.842

GPa

Ductility

Ductile

Anisotropy

0.444

Lame λ

62.888

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

0.4440

Homogeneous Poisson ν

0.2470

Debye Temperature

845.9

Sound Velocity

5,178.5

m/s

Homogeneity

0.2470

Related Tasks

Related computation task IDs (3)

aaabnymw aaadtgjb aaaefoxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6553

Reference Citation

The crystal structure and related material properties of LiSc(SiO3)2 were obtained from the Materials Project database (MP-ID: mp-6553, 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

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Raw CIF Data

# generated using pymatgen
data_LiSc(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73017277
_cell_length_b   6.73017277
_cell_length_c   5.41369888
_cell_angle_alpha   74.86759638
_cell_angle_beta   74.86759638
_cell_angle_gamma   84.68590674
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc(SiO3)2
_chemical_formula_sum   'Li2 Sc2 Si4 O12'
_cell_volume   228.42519154
_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  0.75242700  0.24757300  0.25000000  1.0
  Li  Li1  1  0.24757300  0.75242700  0.75000000  1.0
  Sc  Sc2  1  0.10780200  0.89219800  0.25000000  1.0
  Sc  Sc3  1  0.89219800  0.10780200  0.75000000  1.0
  Si  Si4  1  0.21152800  0.38467800  0.22154200  1.0
  Si  Si5  1  0.78847200  0.61532200  0.77845800  1.0
  Si  Si6  1  0.38467800  0.21152800  0.72154200  1.0
  Si  Si7  1  0.61532200  0.78847200  0.27845800  1.0
  O  O8  1  0.64313400  0.65097800  0.06002200  1.0
  O  O9  1  0.65097800  0.64313400  0.56002200  1.0
  O  O10  1  0.35686600  0.34902200  0.93997800  1.0
  O  O11  1  0.34902200  0.35686600  0.43997800  1.0
  O  O12  1  0.20531500  0.03558000  0.84193600  1.0
  O  O13  1  0.87533900  0.37993200  0.84484800  1.0
  O  O14  1  0.79468500  0.96442000  0.15806400  1.0
  O  O15  1  0.03558000  0.20531500  0.34193600  1.0
  O  O16  1  0.96442000  0.79468500  0.65806400  1.0
  O  O17  1  0.12466100  0.62006800  0.15515200  1.0
  O  O18  1  0.37993200  0.87533900  0.34484800  1.0
  O  O19  1  0.62006800  0.12466100  0.65515200  1.0

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