Navigation

HEAS Data Platform · Materials Science Database

Tl3Cr2O8

Alexandria ALEX

Alex-ID: agm005646494 · Space group: R-3m (#166)

Basic Information

Formula
Tl3Cr2O8
Alex-ID
agm005646494
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.64
ų
Cell a
5.9308
Å
Cell b
5.9308
Å
Cell c
7.9525
Å
α angle
68.11
°
β angle
68.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cr2O8
Tl
3.00 · 23.1%
Cr
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-1.4698
eV/atom
Corrected total energy
-85.1189
eV
Raw total energy
-75.4746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

CrO2 Tl2O3 Cr2O3

Computed at

2023-06-16 04:11:08.377211

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: agm005646494).

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 agm005646494
data_agm005646494
_cell_length_a     5.93076
_cell_length_b     5.93076
_cell_length_c     7.95254
_cell_angle_alpha  68.10628
_cell_angle_beta   68.10628
_cell_angle_gamma  60.00000
_cell_volume       218.64118
_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 0.00000 1.00000
  Tl2 Tl 0.19917 0.19917 0.40250 1.00000
  Tl3 Tl 0.80083 0.80083 0.59750 1.00000
  Cr1 Cr 0.39411 0.39411 0.81767 1.00000
  Cr2 Cr 0.60589 0.60589 0.18233 1.00000
  O1 O 0.31823 0.31823 0.04529 1.00000
  O2 O 0.68176 0.68177 0.95471 1.00000
  O3 O 0.26349 0.73043 0.74260 1.00000
  O4 O 0.73043 0.26349 0.74260 1.00000
  O5 O 0.26349 0.26349 0.74260 1.00000
  O6 O 0.26957 0.73651 0.25740 1.00000
  O7 O 0.73651 0.26957 0.25740 1.00000
  O8 O 0.73651 0.73651 0.25740 1.00000
Get direct link