Navigation

HEAS Data Platform · Materials Science Database

TlCuBrO

Alexandria ALEX

Alex-ID: agm005191277 · Space group: R-3m (#166)

Basic Information

Formula
TlCuBrO
Alex-ID
agm005191277
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.07
ų
Cell a
3.6917
Å
Cell b
3.6917
Å
Cell c
14.1473
Å
α angle
82.50
°
β angle
82.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuBrO
Tl
2.00 · 25.0%
Cu
2.00 · 25.0%
Br
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3132
eV/atom
Formation energy
-0.5744
eV/atom
Corrected total energy
-30.9102
eV
Raw total energy
-29.5056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.3062
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD_1576_spg166

Decomposition

TlBr CuO

Computed at

2022-07-10 16:05:53.309789

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: agm005191277).

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 agm005191277
data_agm005191277
_cell_length_a     3.69166
_cell_length_b     3.69166
_cell_length_c     14.14731
_cell_angle_alpha  82.50313
_cell_angle_beta   82.50313
_cell_angle_gamma  60.00000
_cell_volume       165.06773
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.76320 0.76320 0.71040 1.00000
  Cu2 Cu 0.23680 0.23680 0.28960 1.00000
  Br1 Br 0.60372 0.60372 0.18883 1.00000
  Br2 Br 0.39628 0.39628 0.81117 1.00000
  O1 O 0.19226 0.19226 0.42322 1.00000
  O2 O 0.80774 0.80774 0.57678 1.00000
Get direct link