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PaTl2(CoO3)2

Alexandria ALEX

Alex-ID: agm004572151 · Space group: P-3 (#147)

Basic Information

Formula
PaTl2(CoO3)2
Alex-ID
agm004572151
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
220.78
ų
Cell a
5.7625
Å
Cell b
5.7625
Å
Cell c
7.6775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl2(CoO3)2
Pa
1.00 · 9.1%
Tl
2.00 · 18.2%
Co
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-1.9501
eV/atom
Corrected total energy
-79.6788
eV
Raw total energy
-71.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1425
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C2D6_19_spg147

Decomposition

Co3O4 Tl2O PaTlO3 CoO

Computed at

2022-06-24 12:04:44.536279

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: agm004572151).

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 agm004572151
data_agm004572151
_cell_length_a     5.76246
_cell_length_b     5.76246
_cell_length_c     7.67752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.78426
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.65058 1.00000
  Tl2 Tl 0.33333 0.66667 0.34942 1.00000
  Co1 Co 0.33333 0.66667 0.84186 1.00000
  Co2 Co 0.66667 0.33333 0.15814 1.00000
  O1 O 0.04032 0.33123 0.83687 1.00000
  O2 O 0.66877 0.70909 0.83687 1.00000
  O3 O 0.29091 0.95968 0.83687 1.00000
  O4 O 0.95968 0.66877 0.16313 1.00000
  O5 O 0.33123 0.29091 0.16313 1.00000
  O6 O 0.70909 0.04032 0.16313 1.00000
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