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CsCe2TcO8

Alexandria ALEX

Alex-ID: agm004906014 · Space group: C2/m (#12)

Basic Information

Formula
CsCe2TcO8
Alex-ID
agm004906014
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.21
ų
Cell a
5.5256
Å
Cell b
5.5251
Å
Cell c
7.8525
Å
α angle
79.33
°
β angle
79.33
°
γ angle
75.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCe2TcO8
Cs
1.00 · 8.3%
Ce
2.00 · 16.7%
Tc
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3992
eV/atom
Formation energy
-2.6550
eV/atom
Corrected total energy
-94.6156
eV
Raw total energy
-88.9973
eV

Electronic Structure

Indirect band gap
1.1415
eV
Direct band gap
1.1932
eV
DOS at Fermi level
-0.0213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_339_spg12

Decomposition

CeO2 CsTcO4

Computed at

2023-01-07 16:24:25.461367

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: agm004906014).

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 agm004906014
data_agm004906014
_cell_length_a     5.52562
_cell_length_b     5.52515
_cell_length_c     7.85249
_cell_angle_alpha  79.32585
_cell_angle_beta   79.33310
_cell_angle_gamma  75.03852
_cell_volume       225.20855
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.44649 0.44657 0.72930 1.00000
  Ce2 Ce 0.55351 0.55343 0.27070 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20907 0.80347 0.16939 1.00000
  O2 O 0.78145 0.78124 0.06701 1.00000
  O3 O 0.80336 0.20898 0.16943 1.00000
  O4 O 0.79093 0.19653 0.83061 1.00000
  O5 O 0.21855 0.21876 0.93299 1.00000
  O6 O 0.19664 0.79102 0.83057 1.00000
  O7 O 0.64546 0.64546 0.49869 1.00000
  O8 O 0.35454 0.35454 0.50131 1.00000
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