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Ac(TlTe)5

Alexandria ALEX

Alex-ID: agm003673575 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac(TlTe)5
Alex-ID
agm003673575
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
461.28
ų
Cell a
6.4110
Å
Cell b
8.4074
Å
Cell c
9.7496
Å
α angle
106.86
°
β angle
90.00
°
γ angle
112.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(TlTe)5
Ac
1.00 · 9.1%
Tl
5.00 · 45.5%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.5043
eV/atom
Corrected total energy
-37.1960
eV
Raw total energy
-37.1959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
4.4895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_61_spg12

Decomposition

Tl2Te3 AcTe2 Tl2Te

Computed at

2022-04-09 18:31:06.584657

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: agm003673575).

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 agm003673575
data_agm003673575
_cell_length_a     6.41099
_cell_length_b     8.40735
_cell_length_c     9.74956
_cell_angle_alpha  106.85926
_cell_angle_beta   90.00000
_cell_angle_gamma  112.41256
_cell_volume       461.27608
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.67700 0.35401 0.31842 1.00000
  Tl2 Tl 0.68550 0.37100 0.85764 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.31450 0.62900 0.14236 1.00000
  Tl5 Tl 0.32300 0.64599 0.68158 1.00000
  Te1 Te 0.83986 0.67972 0.16804 1.00000
  Te2 Te 0.83813 0.67626 0.67395 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.16187 0.32374 0.32605 1.00000
  Te5 Te 0.16014 0.32028 0.83196 1.00000
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