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Sc2O3

Elasticity Data ELA

MP-ID: mp-754455 · Space group: R-3 (#148)

Basic Information

Formula
Sc2O3
MP-ID
mp-754455
Elements
2
Sites
10
Density
3.6942
g/cm³
Volume
123.98
ų
Cell a
5.4002
Å
Cell b
5.8156
Å
Cell c
5.4002
Å
α Angle
117.66
°
β Angle
60.00
°
γ Angle
117.66
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
18.07 4.9092 100.0 (0,1,0)
19.92 4.4574 11.9 (0,0,1)
19.92 4.4574 23.8 (1,-1,1)
22.52 3.9478 14.2 (1,0,1)
30.91 2.8929 61.1 (0,1,1)
30.91 2.8929 30.6 (1,1,0)
33.18 2.7001 79.3 (1,-1,2)
33.18 2.7001 39.6 (2,-1,1)
36.04 2.4924 32.4 (1,-2,0)
36.61 2.4546 1.1 (0,2,0)
38.03 2.3659 63.2 (2,-2,1)
38.03 2.3659 31.0 (2,0,1)
39.00 2.3094 1.2 (2,-1,0)
45.98 1.9739 50.3 (2,0,2)
47.38 1.9187 8.8 (0,2,1)
47.38 1.9187 4.4 (1,2,0)
49.79 1.8314 15.0 (0,1,2)
49.79 1.8314 7.5 (2,1,0)
50.23 1.8163 64.6 (1,1,2)
50.23 1.8163 32.3 (2,1,1)
52.11 1.7550 1.1 (1,-1,3)
52.11 1.7550 2.2 (2,0,-1)
53.30 1.7188 1.6 (2,-1,-1)
56.21 1.6364 2.7 (0,3,0)
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Energy Properties

Formation Energy/atom
-3.87146
eV/atom
Energy/atom
-9.37323
eV/atom
Energy above Hull
0.0973
eV/atom
Uncorrected Energy
-11.9011
eV/atom
Volume/atom
12.40
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.053
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
138.896
GPa
GVRH
69.540
GPa
Young's Modulus E
178.783
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.997
Vickers Hardness Est.
7.646
GPa
Ductility
Brittle
Anisotropy
0.763
Lame λ
92.536
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
0.7630
Homogeneous Poisson ν
0.2850
Debye Temperature
717.4
K
Sound Velocity
4,837.4
m/s
Homogeneity
0.2850

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754455
Reference Citation

The crystal structure and related material properties of Sc2O3 were obtained from the Materials Project database (MP-ID: mp-754455, 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_Sc2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40016156
_cell_length_b   5.81557763
_cell_length_c   5.40016255
_cell_angle_alpha   117.66390997
_cell_angle_beta   60.00000145
_cell_angle_gamma   117.66391509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2O3
_chemical_formula_sum   'Sc4 O6'
_cell_volume   123.98123691
_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  -0.00000000  0.00000000  -0.00000000  1.0
  Sc  Sc1  1  0.29992873  0.89978418  0.29992873  1.0
  Sc  Sc2  1  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc3  1  0.70007127  0.10021582  0.70007127  1.0
  O  O4  1  0.28723661  0.78239198  0.61122475  1.0
  O  O5  1  0.38877525  0.21760802  0.11607038  1.0
  O  O6  1  0.11607038  0.21760802  0.71276339  1.0
  O  O7  1  0.88392962  0.78239198  0.28723661  1.0
  O  O8  1  0.61122475  0.78239198  0.88392962  1.0
  O  O9  1  0.71276339  0.21760802  0.38877525  1.0
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