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Ac2TlWO8

Alexandria ALEX

Alex-ID: agm004903045 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ac2TlWO8
Alex-ID
agm004903045
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
199.83
ų
Cell a
4.9133
Å
Cell b
5.1443
Å
Cell c
7.9452
Å
α angle
87.30
°
β angle
88.37
°
γ angle
94.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TlWO8
Ac
2.00 · 16.7%
Tl
1.00 · 8.3%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-2.5346
eV/atom
Corrected total energy
-93.6175
eV
Raw total energy
-83.6482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1490
eV
DOS at Fermi level
4.6198
Total magnetisation
1.0502
μB

Additional Information

Prototype ID

ABC2D8_556_spg2

Decomposition

AcWO6 AcO3 Tl2O3 Ac2WO6

Computed at

2023-01-07 07:57:33.446974

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: agm004903045).

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 agm004903045
data_agm004903045
_cell_length_a     4.91334
_cell_length_b     5.14432
_cell_length_c     7.94516
_cell_angle_alpha  87.30162
_cell_angle_beta   88.37467
_cell_angle_gamma  94.66173
_cell_volume       199.82935
_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 0.42858 0.46621 0.76237 1.00000
  Ac2 Ac 0.57142 0.53379 0.23763 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12977 0.74622 0.16453 1.00000
  O2 O 0.70464 0.74147 0.95524 1.00000
  O3 O 0.78621 0.10595 0.19501 1.00000
  O4 O 0.87023 0.25378 0.83547 1.00000
  O5 O 0.29536 0.25853 0.04476 1.00000
  O6 O 0.21379 0.89405 0.80499 1.00000
  O7 O 0.71182 0.70411 0.52146 1.00000
  O8 O 0.28818 0.29589 0.47854 1.00000
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