Navigation

HEAS Data Platform · Materials Science Database

TlTc2BO8

Alexandria ALEX

Alex-ID: agm004884563 · Space group: C2/m (#12)

Basic Information

Formula
TlTc2BO8
Alex-ID
agm004884563
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.58
ų
Cell a
5.1194
Å
Cell b
5.1194
Å
Cell c
8.8414
Å
α angle
79.13
°
β angle
79.13
°
γ angle
76.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTc2BO8
Tl
1.00 · 8.3%
Tc
2.00 · 16.7%
B
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3163
eV/atom
Formation energy
-1.7168
eV/atom
Corrected total energy
-90.0435
eV
Raw total energy
-84.4252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
6.5445
Total magnetisation
1.9702
μB

Additional Information

Prototype ID

ABC2D8_339_spg12

Decomposition

TlTcO4 Tc2O7 TcO2 B2O3

Computed at

2022-08-10 08:20:17.204212

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: agm004884563).

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 agm004884563
data_agm004884563
_cell_length_a     5.11937
_cell_length_b     5.11937
_cell_length_c     8.84144
_cell_angle_alpha  79.13478
_cell_angle_beta   79.13478
_cell_angle_gamma  76.32250
_cell_volume       218.57940
_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 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.64140 0.64140 0.23428 1.00000
  Tc2 Tc 0.35860 0.35860 0.76572 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  O1 O 0.70382 0.24286 0.78261 1.00000
  O2 O 0.83820 0.83820 0.05347 1.00000
  O3 O 0.69185 0.69185 0.41600 1.00000
  O4 O 0.30815 0.30815 0.58400 1.00000
  O5 O 0.16180 0.16180 0.94653 1.00000
  O6 O 0.24286 0.70382 0.78261 1.00000
  O7 O 0.75714 0.29618 0.21739 1.00000
  O8 O 0.29618 0.75714 0.21739 1.00000
Get direct link