LiSc(SiO3)2

Elasticity Data ELA

MP-ID: mp-6099 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiSc(SiO3)2

MP-ID

mp-6099

Elements

Sites

Density

2.9764

g/cm³

Volume

455.39

Å³

Cell a

9.0620

Cell b

5.3986

Cell c

9.5005

α Angle

78.46

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.64	6.4932	24.0	(1,0,1)
19.43	4.5682	22.0	(1,1,0)
19.59	4.5310	29.5	(2,0,0)
24.84	3.5845	38.0	(1,1,2)
26.42	3.3736	12.5	(2,1,1)
27.47	3.2466	6.7	(2,0,2)
28.81	3.0991	100.0	(2,1,-1)
29.67	3.0105	1.6	(1,1,-2)
30.45	2.9355	60.0	(1,0,3)
31.13	2.8732	10.6	(3,0,1)
33.89	2.6447	4.5	(0,2,0)
34.18	2.6231	9.3	(3,1,0)
34.59	2.5928	1.1	(3,1,1)
34.80	2.5783	3.3	(1,2,1)
35.53	2.5268	28.3	(0,2,2)
36.38	2.4698	19.0	(2,1,3)
38.69	2.3271	1.1	(0,0,4)
39.45	2.2841	1.6	(2,2,0)
41.14	2.1939	16.3	(3,1,-2)
41.40	2.1809	11.2	(1,2,3)
41.65	2.1683	6.3	(2,1,-3)
42.56	2.1241	7.0	(0,2,-2)
43.79	2.0673	6.2	(4,1,1)
45.14	2.0087	1.4	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-3.34081

eV/atom

Energy/atom

-8.21878

eV/atom

Energy above Hull

0.0028

eV/atom

Uncorrected Energy

-7.8066

eV/atom

Volume/atom

11.38

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

4.929

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

92.293

GPa

G_VRH

59.882

GPa

Young's Modulus E

147.702

GPa

Poisson Ratio ν

0.233

Pugh Ratio K/G

1.541

Vickers Hardness Est.

10.211

GPa

Ductility

Ductile

Anisotropy

0.496

Lame λ

52.372

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

0.4960

Homogeneous Poisson ν

0.2330

Debye Temperature

812.7

Sound Velocity

4,970.0

m/s

Homogeneity

0.2330

Related Tasks

Related computation task IDs (2)

aaabmqzr aaadzkbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6099

Reference Citation

The crystal structure and related material properties of LiSc(SiO3)2 were obtained from the Materials Project database (MP-ID: mp-6099, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiSc(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06202500
_cell_length_b   5.39863100
_cell_length_c   9.50047412
_cell_angle_alpha   78.45871275
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc(SiO3)2
_chemical_formula_sum   'Li4 Sc4 Si8 O24'
_cell_volume   455.38958916
_cell_formula_units_Z   4
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  0.99988600  0.99190500  0.24724700  1.0
  Li  Li1  1  0.50011400  0.49190500  0.24724700  1.0
  Li  Li2  1  0.00011400  0.00809500  0.75275300  1.0
  Li  Li3  1  0.49988600  0.50809500  0.75275300  1.0
  Sc  Sc4  1  0.85797700  0.48963000  0.25054300  1.0
  Sc  Sc5  1  0.35797700  0.01037000  0.74945700  1.0
  Sc  Sc6  1  0.14202300  0.51037000  0.74945700  1.0
  Sc  Sc7  1  0.64202300  0.98963000  0.25054300  1.0
  Si  Si8  1  0.66361900  0.22095800  0.54797400  1.0
  Si  Si9  1  0.16361900  0.27904200  0.45202600  1.0
  Si  Si10  1  0.33638100  0.77904200  0.45202600  1.0
  Si  Si11  1  0.83638100  0.72095800  0.54797400  1.0
  Si  Si12  1  0.16408300  0.73902200  0.04894100  1.0
  Si  Si13  1  0.66408300  0.76097800  0.95105900  1.0
  Si  Si14  1  0.83591700  0.26097800  0.95105900  1.0
  Si  Si15  1  0.33591700  0.23902200  0.04894100  1.0
  O  O16  1  0.76996300  0.43271600  0.60042500  1.0
  O  O17  1  0.73003700  0.93271600  0.60042500  1.0
  O  O18  1  0.23003700  0.56728400  0.39957500  1.0
  O  O19  1  0.26996300  0.06728400  0.39957500  1.0
  O  O20  1  0.50515700  0.23483200  0.62485600  1.0
  O  O21  1  0.00515700  0.26516800  0.37514400  1.0
  O  O22  1  0.49484300  0.76516800  0.37514400  1.0
  O  O23  1  0.99484300  0.73483200  0.62485600  1.0
  O  O24  1  0.33302700  0.29593900  0.87151100  1.0
  O  O25  1  0.83302700  0.20406100  0.12848900  1.0
  O  O26  1  0.66697300  0.70406100  0.12848900  1.0
  O  O27  1  0.16697300  0.79593900  0.87151100  1.0
  O  O28  1  0.49830500  0.20926800  0.12094400  1.0
  O  O29  1  0.99830500  0.29073200  0.87905600  1.0
  O  O30  1  0.50169500  0.79073200  0.87905600  1.0
  O  O31  1  0.00169500  0.70926800  0.12094400  1.0
  O  O32  1  0.26221100  0.48074600  0.10555800  1.0
  O  O33  1  0.76221100  0.01925400  0.89444200  1.0
  O  O34  1  0.73778900  0.51925400  0.89444200  1.0
  O  O35  1  0.23778900  0.98074600  0.10555800  1.0
  O  O36  1  0.66422900  0.27901300  0.37013800  1.0
  O  O37  1  0.16422900  0.22098700  0.62986200  1.0
  O  O38  1  0.33577100  0.72098700  0.62986200  1.0
  O  O39  1  0.83577100  0.77901300  0.37013800  1.0

Get direct link