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TlCd2GaO5

Alexandria ALEX

Alex-ID: agm005150189 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TlCd2GaO5
Alex-ID
agm005150189
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
253.78
ų
Cell a
3.3667
Å
Cell b
6.6821
Å
Cell c
11.6568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCd2GaO5
Tl
2.00 · 11.1%
Cd
4.00 · 22.2%
Ga
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-1.4690
eV/atom
Corrected total energy
-90.5098
eV
Raw total energy
-83.4869
eV

Electronic Structure

Indirect band gap
0.0008
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.4736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_282_spg36

Decomposition

CdO Cd(GaO2)2 Tl2CdO4

Computed at

2023-01-17 12:29:05.804259

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: agm005150189).

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 agm005150189
data_agm005150189
_cell_length_a     3.36674
_cell_length_b     6.68210
_cell_length_c     11.65679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.59131
_cell_volume       253.78374
_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 0.79254 0.58507 0.54325 1.00000
  Tl2 Tl 0.20746 0.41493 0.04325 1.00000
  Cd1 Cd 0.81717 0.63433 0.81690 1.00000
  Cd2 Cd 0.07616 0.15231 0.68629 1.00000
  Cd3 Cd 0.18283 0.36567 0.31690 1.00000
  Cd4 Cd 0.92384 0.84769 0.18629 1.00000
  Ga1 Ga 0.50932 0.01863 0.93561 1.00000
  Ga2 Ga 0.49068 0.98137 0.43561 1.00000
  O1 O 0.35735 0.71469 0.94185 1.00000
  O2 O 0.66412 0.32824 0.92483 1.00000
  O3 O 0.49467 0.98935 0.77249 1.00000
  O4 O 0.25117 0.50233 0.67951 1.00000
  O5 O 0.97941 0.95882 0.52324 1.00000
  O6 O 0.64265 0.28531 0.44185 1.00000
  O7 O 0.33588 0.67176 0.42483 1.00000
  O8 O 0.50533 0.01065 0.27249 1.00000
  O9 O 0.74883 0.49767 0.17951 1.00000
  O10 O 0.02059 0.04118 0.02324 1.00000
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