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Ac4Tl3O2

Alexandria ALEX

Alex-ID: agm005662496 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Tl3O2
Alex-ID
agm005662496
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.88
ų
Cell a
4.2516
Å
Cell b
8.0770
Å
Cell c
9.6270
Å
α angle
116.09
°
β angle
90.00
°
γ angle
105.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Tl3O2
Ac
4.00 · 44.4%
Tl
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-1.5681
eV/atom
Corrected total energy
-47.5615
eV
Raw total energy
-46.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

Ac2TlO2 AcTl

Computed at

2023-06-27 19:54:49.336452

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: agm005662496).

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 agm005662496
data_agm005662496
_cell_length_a     4.25162
_cell_length_b     8.07700
_cell_length_c     9.62699
_cell_angle_alpha  116.08533
_cell_angle_beta   90.00000
_cell_angle_gamma  105.25962
_cell_volume       283.88492
_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 0.69250 0.38499 0.12162 1.00000
  Ac2 Ac 0.30750 0.61501 0.87838 1.00000
  Ac3 Ac 0.87198 0.74396 0.58326 1.00000
  Ac4 Ac 0.12802 0.25604 0.41674 1.00000
  Tl1 Tl 0.58696 0.17392 0.70883 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.41304 0.82608 0.29117 1.00000
  O1 O 0.70101 0.40203 0.37577 1.00000
  O2 O 0.29899 0.59797 0.62423 1.00000
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