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Tl5Cu2O5

Alexandria ALEX

Alex-ID: agm003373398 · Space group: C2/m (#12)

Basic Information

Formula
Tl5Cu2O5
Alex-ID
agm003373398
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.37
ų
Cell a
3.6143
Å
Cell b
6.4654
Å
Cell c
12.4966
Å
α angle
124.51
°
β angle
90.00
°
γ angle
106.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Cu2O5
Tl
5.00 · 41.7%
Cu
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.7471
eV/atom
Corrected total energy
-53.9077
eV
Raw total energy
-50.3963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1108
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B5C5_33_spg12

Decomposition

Tl4O3 Tl2O CuO

Computed at

2022-02-08 21:13:03.784552

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: agm003373398).

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 agm003373398
data_agm003373398
_cell_length_a     3.61429
_cell_length_b     6.46535
_cell_length_c     12.49664
_cell_angle_alpha  124.50766
_cell_angle_beta   90.00000
_cell_angle_gamma  106.23110
_cell_volume       226.37142
_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 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.65214 0.30427 0.04509 1.00000
  Tl3 Tl 0.68625 0.37250 0.34067 1.00000
  Tl4 Tl 0.31375 0.62750 0.65933 1.00000
  Tl5 Tl 0.34786 0.69573 0.95491 1.00000
  Cu1 Cu 0.08042 0.16083 0.77605 1.00000
  Cu2 Cu 0.91958 0.83917 0.22395 1.00000
  O1 O 0.09421 0.18843 0.39487 1.00000
  O2 O 0.58572 0.17143 0.81890 1.00000
  O3 O 0.41428 0.82857 0.18110 1.00000
  O4 O 0.90579 0.81157 0.60513 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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