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CsAc4Tl3O12

Alexandria ALEX

Alex-ID: agm004709751 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
CsAc4Tl3O12
Alex-ID
agm004709751
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
380.15
ų
Cell a
7.9042
Å
Cell b
7.9042
Å
Cell c
7.9042
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAc4Tl3O12
Cs
1.00 · 5.0%
Ac
4.00 · 20.0%
Tl
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-2.3233
eV/atom
Corrected total energy
-130.3530
eV
Raw total energy
-121.9256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0608
Total magnetisation
2.1846
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

AcO2 CsTl3O5 Ac3TlO6 CsTlO2

Computed at

2022-07-03 14:41:50.010387

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: agm004709751).

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 agm004709751
data_agm004709751
_cell_length_a     7.90419
_cell_length_b     7.90419
_cell_length_c     7.90419
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       380.14628
_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 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  O1 O 0.32704 0.83548 0.16252 1.00000
  O2 O 0.67296 0.16452 0.83748 1.00000
  O3 O 0.67296 0.83548 0.50844 1.00000
  O4 O 0.83748 0.67296 0.16452 1.00000
  O5 O 0.83548 0.16252 0.32704 1.00000
  O6 O 0.16452 0.49156 0.32704 1.00000
  O7 O 0.49156 0.32704 0.16452 1.00000
  O8 O 0.16452 0.83748 0.67296 1.00000
  O9 O 0.32704 0.16452 0.49156 1.00000
  O10 O 0.16252 0.32704 0.83548 1.00000
  O11 O 0.83548 0.50844 0.67296 1.00000
  O12 O 0.50844 0.67296 0.83548 1.00000
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