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ScTlO2

Elasticity Data ELA

MP-ID: mp-755219 · Space group: R-3m (#166)

Basic Information

Formula
ScTlO2
MP-ID
mp-755219
Elements
3
Sites
4
Density
7.7924
g/cm³
Volume
59.95
ų
Cell a
6.7493
Å
Cell b
6.7493
Å
Cell c
6.7493
Å
α Angle
28.02
°
β Angle
28.02
°
γ Angle
28.02
°
Space Group
R-3m
Point Group
-3m
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
13.66 6.4802 84.2 (1,1,1)
27.53 3.2401 51.1 (2,2,2)
31.95 2.8010 51.5 (1,0,0)
32.96 2.7177 83.6 (1,1,0)
36.74 2.4460 100.0 (2,1,1)
39.37 2.2884 37.5 (2,2,1)
41.82 2.1601 11.4 (3,3,3)
45.77 1.9824 4.1 (2,2,3)
45.77 1.9824 8.2 (3,2,2)
49.43 1.8438 36.4 (3,3,2)
56.29 1.6342 29.6 (1,0,-1)
56.83 1.6200 6.8 (4,4,4)
57.51 1.6025 23.6 (4,3,3)
58.22 1.5846 15.7 (2,1,0)
61.89 1.4991 3.8 (4,3,4)
61.89 1.4991 1.9 (4,4,3)
63.79 1.4591 29.6 (3,2,1)
66.21 1.4116 6.8 (1,1,-1)
66.80 1.4005 11.7 (2,0,0)
69.13 1.3589 14.9 (2,2,0)
70.86 1.3299 6.7 (3,1,1)
71.33 1.3222 6.4 (5,4,4)
72.53 1.3033 8.8 (4,2,3)
72.53 1.3033 4.4 (4,3,2)
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Energy Properties

Formation Energy/atom
-2.68024
eV/atom
Energy/atom
-7.33020
eV/atom
Energy above Hull
0.1055
eV/atom
Uncorrected Energy
-6.9867
eV/atom
Volume/atom
14.99
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.821
eV
Direct Gap
No
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
99.101
GPa
GVRH
42.556
GPa
Young's Modulus E
111.682
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.329
Vickers Hardness Est.
3.675
GPa
Ductility
Brittle
Anisotropy
2.565
Lame λ
70.730
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
2.5650
Homogeneous Poisson ν
0.3120
Debye Temperature
328.6
K
Sound Velocity
2,614.4
m/s
Homogeneity
0.3120

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755219
Reference Citation

The crystal structure and related material properties of ScTlO2 were obtained from the Materials Project database (MP-ID: mp-755219, 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_ScTlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74933677
_cell_length_b   6.74933677
_cell_length_c   6.74933687
_cell_angle_alpha   28.02487571
_cell_angle_beta   28.02487571
_cell_angle_gamma   28.02487673
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlO2
_chemical_formula_sum   'Sc1 Tl1 O2'
_cell_volume   59.95223835
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.22121800  0.22121800  0.22121800  1.0
  O  O3  1  0.77878200  0.77878200  0.77878200  1.0
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