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Tl8CuO4

Alexandria ALEX

Alex-ID: agm097326344 · Space group: Cm (#8)

Basic Information

Formula
Tl8CuO4
Alex-ID
agm097326344
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
326.78
ų
Cell a
10.0866
Å
Cell b
10.0866
Å
Cell c
3.6248
Å
α angle
90.32
°
β angle
89.68
°
γ angle
62.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8CuO4
Tl
8.00 · 61.5%
Cu
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.6560
eV/atom
Corrected total energy
-51.4509
eV
Raw total energy
-48.6417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_837_spg8

Decomposition

Tl2O Cu

Computed at

2025-06-22 12:14:25

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: agm097326344).

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 agm097326344
data_agm097326344
_cell_length_a     10.08659
_cell_length_b     10.08659
_cell_length_c     3.62484
_cell_angle_alpha  90.31886
_cell_angle_beta   89.68114
_cell_angle_gamma  62.39249
_cell_volume       326.78023
_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 0.02736 0.32994 0.53763 1.00000
  Tl2 Tl 0.34760 0.65240 0.51598 1.00000
  Tl3 Tl 0.34295 0.35318 0.00337 1.00000
  Tl4 Tl 0.67006 0.97264 0.53763 1.00000
  Tl5 Tl 0.27172 0.98550 0.00699 1.00000
  Tl6 Tl 0.64682 0.65705 0.00337 1.00000
  Tl7 Tl 0.71321 0.28679 0.28725 1.00000
  Tl8 Tl 0.01450 0.72828 0.00699 1.00000
  Cu1 Cu 0.99453 0.00547 0.51227 1.00000
  O1 O 0.02748 0.97252 0.01036 1.00000
  O2 O 0.49948 0.50052 0.01588 1.00000
  O3 O 0.56051 0.13632 0.03729 1.00000
  O4 O 0.86368 0.43949 0.03729 1.00000
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