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ScInO3

Elasticity Data ELA

MP-ID: mp-768358 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ScInO3
MP-ID
mp-768358
Elements
3
Sites
10
Density
5.2013
g/cm³
Volume
132.66
ų
Cell a
3.4664
Å
Cell b
3.4664
Å
Cell c
12.7487
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.89 6.3744 49.7 (0,0,0,2)
28.00 3.1872 52.7 (0,0,0,4)
29.76 3.0020 15.0 (1,-1,0,0)
29.76 3.0020 30.0 (1,0,-1,0)
30.59 2.9221 27.5 (1,0,-1,1)
32.98 2.7159 100.0 (1,0,-1,2)
41.32 2.1853 57.7 (1,0,-1,4)
46.74 1.9434 2.5 (1,-1,0,5)
46.74 1.9434 5.0 (1,0,-1,5)
52.78 1.7343 12.5 (1,-1,0,6)
52.78 1.7343 25.1 (1,0,-1,6)
52.82 1.7332 40.4 (2,-1,-1,0)
54.90 1.6725 6.4 (2,-1,-1,2)
54.90 1.6725 3.2 (1,1,-2,2)
57.86 1.5936 6.2 (0,0,0,8)
59.35 1.5571 3.1 (1,0,-1,7)
60.84 1.5226 21.5 (2,-1,-1,4)
60.84 1.5226 10.7 (1,1,-2,4)
61.81 1.5010 1.8 (2,-2,0,0)
61.81 1.5010 3.7 (2,0,-2,0)
62.28 1.4907 1.8 (2,0,-2,1)
63.69 1.4610 5.1 (2,-2,0,2)
63.69 1.4610 10.2 (2,0,-2,2)
66.42 1.4076 12.9 (1,0,-1,8)
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Energy Properties

Formation Energy/atom
-2.90775
eV/atom
Energy/atom
-7.69486
eV/atom
Energy above Hull
0.0737
eV/atom
Uncorrected Energy
-7.2827
eV/atom
Volume/atom
13.27
ų
c/a Ratio
3.6778

Electronic Properties

Metallic
Non-metal
Band Gap
2.198
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
151.834
GPa
GVRH
59.427
GPa
Young's Modulus E
157.706
GPa
Poisson Ratio ν
0.327
Pugh Ratio K/G
2.555
Vickers Hardness Est.
4.281
GPa
Ductility
Brittle
Anisotropy
0.349
Lame λ
112.216
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
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3490
Homogeneous Poisson ν
0.3270
Debye Temperature
519.9
K
Sound Velocity
3,788.7
m/s
Homogeneity
0.3270

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-768358
Reference Citation

The crystal structure and related material properties of ScInO3 were obtained from the Materials Project database (MP-ID: mp-768358, database version v2026.09.28).

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_ScInO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46640047
_cell_length_b   3.46640047
_cell_length_c   12.74871100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInO3
_chemical_formula_sum   'Sc2 In2 O6'
_cell_volume   132.66438197
_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
  Sc  Sc0  1  0.33333300  0.66666700  0.75000000  1.0
  Sc  Sc1  1  0.66666700  0.33333300  0.25000000  1.0
  In  In2  1  0.00000000  0.00000000  0.00000000  1.0
  In  In3  1  0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.00000000  0.25000000  1.0
  O  O5  1  0.00000000  0.00000000  0.75000000  1.0
  O  O6  1  0.33333300  0.66666700  0.58236700  1.0
  O  O7  1  0.33333300  0.66666700  0.91763300  1.0
  O  O8  1  0.66666700  0.33333300  0.41763300  1.0
  O  O9  1  0.66666700  0.33333300  0.08236700  1.0
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