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Ac3Tl4AsO8

Alexandria ALEX

Alex-ID: agm004713402 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac3Tl4AsO8
Alex-ID
agm004713402
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
316.56
ų
Cell a
7.4979
Å
Cell b
7.8131
Å
Cell c
7.4980
Å
α angle
118.70
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tl4AsO8
Ac
3.00 · 18.8%
Tl
4.00 · 25.0%
As
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2893
eV/atom
Formation energy
-2.1096
eV/atom
Corrected total energy
-99.8590
eV
Raw total energy
-94.2407
eV

Electronic Structure

Indirect band gap
1.0132
eV
Direct band gap
1.0132
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

AcAsO4 Tl3AsO4 Ac2O3 Tl

Computed at

2023-02-05 00:17:09.685369

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: agm004713402).

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 agm004713402
data_agm004713402
_cell_length_a     7.49792
_cell_length_b     7.81307
_cell_length_c     7.49797
_cell_angle_alpha  118.69859
_cell_angle_beta   119.99977
_cell_angle_gamma  90.00000
_cell_volume       316.56367
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  O1 O 0.21184 0.67806 0.96634 1.00000
  O2 O 0.21209 0.67829 0.42418 1.00000
  O3 O 0.27135 0.31416 0.54271 1.00000
  O4 O 0.75449 0.67806 0.96634 1.00000
  O5 O 0.24551 0.32194 0.03366 1.00000
  O6 O 0.72865 0.68584 0.45729 1.00000
  O7 O 0.78791 0.32171 0.57582 1.00000
  O8 O 0.78816 0.32194 0.03366 1.00000
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