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ScTlO2

Alexandria ALEX

Alex-ID: agm005764580 · Space group: Pmmn (#59)

Basic Information

Formula
ScTlO2
Alex-ID
agm005764580
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
138.73
ų
Cell a
3.2787
Å
Cell b
4.0519
Å
Cell c
10.4424
Å
α angle
90.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlO2
Sc
2.00 · 25.0%
Tl
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-2.7617
eV/atom
Corrected total energy
-59.3220
eV
Raw total energy
-56.5128
eV

Electronic Structure

Indirect band gap
0.6728
eV
Direct band gap
0.6728
eV
DOS at Fermi level
-0.0267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1361_spg11

Decomposition

Tl2O Sc2O3

Computed at

2023-07-13 05:42:13.190014

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005764580).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005764580
data_agm005764580
_cell_length_a     3.27866
_cell_length_b     4.05191
_cell_length_c     10.44239
_cell_angle_alpha  90.03626
_cell_angle_beta   90.00080
_cell_angle_gamma  90.00000
_cell_volume       138.72522
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.53844 0.93068 0.46282 1.00000
  Sc2 Sc 0.03843 0.43029 0.27734 1.00000
  Tl1 Tl 0.53844 0.92991 0.01611 1.00000
  Tl2 Tl 0.03846 0.43104 0.72404 1.00000
  O1 O 0.53842 0.43007 0.14773 1.00000
  O2 O 0.53843 0.43054 0.41911 1.00000
  O3 O 0.03843 0.93043 0.32105 1.00000
  O4 O 0.03845 0.93090 0.59242 1.00000
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