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Cs3Ac2TbO6

Alexandria ALEX

Alex-ID: agm004626232 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ac2TbO6
Alex-ID
agm004626232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.68
ų
Cell a
6.5832
Å
Cell b
6.5832
Å
Cell c
7.3072
Å
α angle
98.56
°
β angle
98.56
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ac2TbO6
Cs
3.00 · 25.0%
Ac
2.00 · 16.7%
Tb
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.8771
eV/atom
Corrected total energy
-79.6927
eV
Raw total energy
-75.4789
eV

Electronic Structure

Indirect band gap
2.6730
eV
Direct band gap
2.6939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CsTbO2 CsAcO2

Computed at

2022-06-28 10:05:55.999886

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: agm004626232).

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 agm004626232
data_agm004626232
_cell_length_a     6.58317
_cell_length_b     6.58317
_cell_length_c     7.30722
_cell_angle_alpha  98.55975
_cell_angle_beta   98.55975
_cell_angle_gamma  120.04568
_cell_volume       261.68266
_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 0.16355 0.83645 0.50000 1.00000
  Cs2 Cs 0.83645 0.16355 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.33322 0.66678 0.00000 1.00000
  Ac2 Ac 0.66678 0.33322 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.94306 0.63015 0.82969 1.00000
  O2 O 0.74369 0.74369 0.17164 1.00000
  O3 O 0.05694 0.36985 0.17031 1.00000
  O4 O 0.63015 0.94306 0.82969 1.00000
  O5 O 0.25631 0.25631 0.82836 1.00000
  O6 O 0.36985 0.05694 0.17031 1.00000
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