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Cd(TcO4)2

Alexandria ALEX

Alex-ID: agm080994744 · Space group: C2/m (#12)

Basic Information

Formula
Cd(TcO4)2
Alex-ID
agm080994744
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.97
ų
Cell a
6.3745
Å
Cell b
6.1021
Å
Cell c
6.3732
Å
α angle
74.69
°
β angle
59.96
°
γ angle
59.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(TcO4)2
Cd
1.00 · 9.1%
Tc
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8052
eV/atom
Corrected total energy
-81.1783
eV
Raw total energy
-75.5599
eV

Electronic Structure

Indirect band gap
2.8658
eV
Direct band gap
2.9318
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_394_spg12

Decomposition

Cd(TcO4)2

Computed at

2025-03-08 19:47:01

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: agm080994744).

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 agm080994744
data_agm080994744
_cell_length_a     6.37447
_cell_length_b     6.10213
_cell_length_c     6.37321
_cell_angle_alpha  74.68753
_cell_angle_beta   59.95948
_cell_angle_gamma  59.01583
_cell_volume       183.97482
_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
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.23240 0.36648 0.16667 1.00000
  Tc2 Tc 0.76760 0.63352 0.83333 1.00000
  O1 O 0.97519 0.26940 0.32128 1.00000
  O2 O 0.07504 0.69261 0.15924 1.00000
  O3 O 0.43614 0.26172 0.86349 1.00000
  O4 O 0.42982 0.27009 0.32184 1.00000
  O5 O 0.02481 0.73060 0.67872 1.00000
  O6 O 0.92496 0.30739 0.84076 1.00000
  O7 O 0.56386 0.73828 0.13651 1.00000
  O8 O 0.57018 0.72991 0.67816 1.00000
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