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TbTaCd2O6

Alexandria ALEX

Alex-ID: agm004948596 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
TbTaCd2O6
Alex-ID
agm004948596
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
266.90
ų
Cell a
5.6314
Å
Cell b
5.7743
Å
Cell c
8.2083
Å
α angle
90.00
°
β angle
90.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTaCd2O6
Tb
2.00 · 10.0%
Ta
2.00 · 10.0%
Cd
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-2.7320
eV/atom
Corrected total energy
-150.8033
eV
Raw total energy
-142.3759
eV

Electronic Structure

Indirect band gap
2.3268
eV
Direct band gap
2.4097
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

TbTaO4 CdO

Computed at

2022-07-29 11:28:28.154815

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: agm004948596).

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 agm004948596
data_agm004948596
_cell_length_a     5.63135
_cell_length_b     5.77427
_cell_length_c     8.20831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.42870
_cell_angle_gamma  90.00000
_cell_volume       266.90169
_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
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00457 0.95834 0.25166 1.00000
  Cd2 Cd 0.50457 0.54166 0.75166 1.00000
  Cd3 Cd 0.99543 0.04166 0.74834 1.00000
  Cd4 Cd 0.49543 0.45834 0.24834 1.00000
  O1 O 0.29873 0.67089 0.05370 1.00000
  O2 O 0.79873 0.82911 0.55370 1.00000
  O3 O 0.70127 0.32911 0.94630 1.00000
  O4 O 0.20127 0.17089 0.44630 1.00000
  O5 O 0.33662 0.70430 0.43304 1.00000
  O6 O 0.83662 0.79570 0.93304 1.00000
  O7 O 0.66338 0.29570 0.56696 1.00000
  O8 O 0.16338 0.20430 0.06696 1.00000
  O9 O 0.88954 0.56204 0.23252 1.00000
  O10 O 0.38954 0.93796 0.73252 1.00000
  O11 O 0.11046 0.43796 0.76748 1.00000
  O12 O 0.61046 0.06204 0.26748 1.00000
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