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Ca(TcO4)2

Alexandria ALEX

Alex-ID: agm080908717 · Space group: C2/m (#12)

Basic Information

Formula
Ca(TcO4)2
Alex-ID
agm080908717
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.59
ų
Cell a
6.5844
Å
Cell b
6.5658
Å
Cell c
6.0363
Å
α angle
75.44
°
β angle
57.72
°
γ angle
59.78
°

Composition

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

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-2.2470
eV/atom
Corrected total energy
-87.1162
eV
Raw total energy
-81.4979
eV

Electronic Structure

Indirect band gap
3.2036
eV
Direct band gap
3.2349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_492_spg12

Decomposition

Ca(TcO4)2

Computed at

2025-03-08 20:40:16

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: agm080908717).

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 agm080908717
data_agm080908717
_cell_length_a     6.58441
_cell_length_b     6.56581
_cell_length_c     6.03626
_cell_angle_alpha  75.43966
_cell_angle_beta   57.71921
_cell_angle_gamma  59.77958
_cell_volume       190.58768
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.27318 0.33632 0.12011 1.00000
  Tc2 Tc 0.72682 0.66368 0.87989 1.00000
  O1 O 0.43983 0.33333 0.78534 1.00000
  O2 O 0.51612 0.18981 0.22244 1.00000
  O3 O 0.07004 0.63299 0.22904 1.00000
  O4 O 0.07844 0.18890 0.22019 1.00000
  O5 O 0.48388 0.81019 0.77756 1.00000
  O6 O 0.56017 0.66667 0.21466 1.00000
  O7 O 0.92996 0.36701 0.77096 1.00000
  O8 O 0.92156 0.81110 0.77981 1.00000
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