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TlTcO2

Alexandria ALEX

Alex-ID: agm005237706 · Space group: Fd-3m (#227)

Basic Information

Formula
TlTcO2
Alex-ID
agm005237706
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
227.08
ų
Cell a
6.8483
Å
Cell b
6.8483
Å
Cell c
6.8483
Å
α angle
120.01
°
β angle
120.01
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTcO2
Tl
4.00 · 25.0%
Tc
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4568
eV/atom
Formation energy
-0.9649
eV/atom
Corrected total energy
-106.0326
eV
Raw total energy
-100.4143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1356
Total magnetisation
8.0527
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

TcO2 Tl

Computed at

2023-05-07 09:18:07.782269

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: agm005237706).

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 agm005237706
data_agm005237706
_cell_length_a     6.84835
_cell_length_b     6.84835
_cell_length_c     6.84835
_cell_angle_alpha  120.00873
_cell_angle_beta   120.00873
_cell_angle_gamma  89.98488
_cell_volume       227.08327
_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
  Tl1 Tl 0.37500 0.62500 0.25000 1.00000
  Tl2 Tl 0.37500 0.12500 0.75000 1.00000
  Tl3 Tl 0.37500 0.62500 0.75000 1.00000
  Tl4 Tl 0.87500 0.62500 0.25000 1.00000
  Tc1 Tc 0.87500 0.12500 0.25000 1.00000
  Tc2 Tc 0.87500 0.62500 0.75000 1.00000
  Tc3 Tc 0.87500 0.12500 0.75000 1.00000
  Tc4 Tc 0.37500 0.12500 0.25000 1.00000
  O1 O 0.02912 0.34299 0.68614 1.00000
  O2 O 0.65685 0.34299 0.31386 1.00000
  O3 O 0.09299 0.90685 0.81386 1.00000
  O4 O 0.72088 0.90701 0.81386 1.00000
  O5 O 0.09299 0.27912 0.18614 1.00000
  O6 O 0.09315 0.90701 0.18614 1.00000
  O7 O 0.65701 0.34315 0.68614 1.00000
  O8 O 0.65701 0.97088 0.31386 1.00000
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