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TaCdSe2

Alexandria ALEX

Alex-ID: agm005803377 · Space group: C2/c (#15)

Basic Information

Formula
TaCdSe2
Alex-ID
agm005803377
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
197.37
ų
Cell a
3.4568
Å
Cell b
5.9414
Å
Cell c
9.8189
Å
α angle
84.92
°
β angle
79.34
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCdSe2
Ta
2.00 · 25.0%
Cd
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.5329
eV/atom
Corrected total energy
-43.7782
eV
Raw total energy
-43.7782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
4.3010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1139_spg15

Decomposition

Ta2Se3 CdSe Ta2Se

Computed at

2023-07-13 11:54:16.878452

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: agm005803377).

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 agm005803377
data_agm005803377
_cell_length_a     3.45680
_cell_length_b     5.94138
_cell_length_c     9.81885
_cell_angle_alpha  84.91718
_cell_angle_beta   79.34326
_cell_angle_gamma  90.03406
_cell_volume       197.37404
_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
  Ta1 Ta 0.03566 0.17228 0.30197 1.00000
  Ta2 Ta 0.53561 0.67138 0.30204 1.00000
  Cd1 Cd 0.09526 0.91757 0.80227 1.00000
  Cd2 Cd 0.99034 0.41766 0.80146 1.00000
  Se1 Se 0.62761 0.36320 0.12591 1.00000
  Se2 Se 0.94281 0.48043 0.47818 1.00000
  Se3 Se 0.44394 0.98049 0.47769 1.00000
  Se4 Se 0.12833 0.86318 0.12621 1.00000
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