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LiScO2

Elasticity Data ELA

MP-ID: mp-5840 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiScO2
MP-ID
mp-5840
Elements
3
Sites
8
Density
3.4307
g/cm³
Volume
81.21
ų
Cell a
5.4938
Å
Cell b
5.4938
Å
Cell c
5.4938
Å
α Angle
135.17
°
β Angle
135.17
°
γ Angle
65.27
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 19)
2θd (Å)Ihkl
23.31 3.8167 100.0 (1,0,0)
36.00 2.4949 9.7 (1,1,0)
36.16 2.4839 11.6 (2,1,-1)
38.93 2.3132 38.1 (2,2,-2)
43.18 2.0949 60.0 (1,-1,1)
49.64 1.8365 21.3 (1,0,1)
54.18 1.6928 13.8 (3,2,-2)
57.55 1.6014 5.7 (2,1,0)
59.53 1.5528 35.7 (3,1,-1)
62.72 1.4813 16.2 (0,0,2)
67.87 1.3810 3.7 (2,-1,1)
68.61 1.3679 3.7 (3,3,-2)
71.68 1.3167 10.3 (3,2,-1)
74.49 1.2737 3.7 (2,0,1)
74.59 1.2722 1.3 (3,0,0)
76.34 1.2475 15.0 (2,2,0)
83.60 1.1566 2.2 (4,4,-4)
83.92 1.1530 3.9 (1,0,2)
87.51 1.1148 2.8 (4,1,-1)
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Energy Properties

Formation Energy/atom
-3.34462
eV/atom
Energy/atom
-7.87895
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.6976
eV/atom
Volume/atom
10.15
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.904
eV
Direct Gap
No
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
118.790
GPa
GVRH
81.291
GPa
Young's Modulus E
198.576
GPa
Poisson Ratio ν
0.221
Pugh Ratio K/G
1.461
Vickers Hardness Est.
13.814
GPa
Ductility
Ductile
Anisotropy
1.287
Lame λ
64.596
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2870
Homogeneous Poisson ν
0.2210
Debye Temperature
869.0
K
Sound Velocity
5,386.5
m/s
Homogeneity
0.2210

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5840
Reference Citation

The crystal structure and related material properties of LiScO2 were obtained from the Materials Project database (MP-ID: mp-5840, 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
Raw CIF Data
# generated using pymatgen
data_LiScO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49377124
_cell_length_b   5.49377124
_cell_length_c   5.49377124
_cell_angle_alpha   135.16898230
_cell_angle_beta   135.16898230
_cell_angle_gamma   65.26775228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScO2
_chemical_formula_sum   'Li2 Sc2 O4'
_cell_volume   81.21445465
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Li  Li1  1  0.75000000  0.25000000  0.50000000  1.0
  Sc  Sc2  1  0.25000000  0.75000000  0.50000000  1.0
  Sc  Sc3  1  0.50000000  0.50000000  -0.00000000  1.0
  O  O4  1  0.26997976  0.26997976  -0.00000000  1.0
  O  O5  1  0.01997976  0.51997976  0.50000000  1.0
  O  O6  1  0.73002024  0.73002024  0.00000000  1.0
  O  O7  1  0.48002024  0.98002024  0.50000000  1.0
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