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CsPaTl2O6

Alexandria ALEX

Alex-ID: agm004976641 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsPaTl2O6
Alex-ID
agm004976641
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
389.65
ų
Cell a
6.8430
Å
Cell b
7.6029
Å
Cell c
7.6029
Å
α angle
99.90
°
β angle
90.34
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPaTl2O6
Cs
2.00 · 10.0%
Pa
2.00 · 10.0%
Tl
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-2.1945
eV/atom
Corrected total energy
-133.5630
eV
Raw total energy
-125.1355
eV

Electronic Structure

Indirect band gap
1.3987
eV
Direct band gap
1.3987
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_576_spg63

Decomposition

CsPaO3 Tl2O3

Computed at

2022-07-29 18:27:56.803802

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: agm004976641).

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 agm004976641
data_agm004976641
_cell_length_a     6.84300
_cell_length_b     7.60293
_cell_length_c     7.60293
_cell_angle_alpha  99.89667
_cell_angle_beta   90.34045
_cell_angle_gamma  90.34045
_cell_volume       389.65323
_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
  Cs1 Cs 0.25000 0.91258 0.08742 1.00000
  Cs2 Cs 0.75000 0.08742 0.91258 1.00000
  Pa1 Pa 0.25000 0.30003 0.69997 1.00000
  Pa2 Pa 0.75000 0.69997 0.30003 1.00000
  Tl1 Tl 0.33505 0.75798 0.56090 1.00000
  Tl2 Tl 0.16495 0.43910 0.24202 1.00000
  Tl3 Tl 0.66495 0.24202 0.43910 1.00000
  Tl4 Tl 0.83505 0.56090 0.75798 1.00000
  O1 O 0.32053 0.02556 0.69689 1.00000
  O2 O 0.17947 0.30311 0.97444 1.00000
  O3 O 0.67947 0.97444 0.30311 1.00000
  O4 O 0.82053 0.69689 0.02556 1.00000
  O5 O 0.43993 0.62689 0.28554 1.00000
  O6 O 0.06007 0.71446 0.37311 1.00000
  O7 O 0.56007 0.37311 0.71446 1.00000
  O8 O 0.93993 0.28554 0.62689 1.00000
  O9 O 0.18895 0.59398 0.73418 1.00000
  O10 O 0.31105 0.26582 0.40602 1.00000
  O11 O 0.81105 0.40602 0.26582 1.00000
  O12 O 0.68895 0.73418 0.59398 1.00000
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