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Ca2TcO6

Alexandria ALEX

Alex-ID: agm005772501 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca2TcO6
Alex-ID
agm005772501
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
262.50
ų
Cell a
5.5772
Å
Cell b
7.9854
Å
Cell c
5.9399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
82.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TcO6
Ca
4.00 · 22.2%
Tc
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
-2.3621
eV/atom
Corrected total energy
-130.7566
eV
Raw total energy
-122.3291
eV

Electronic Structure

Indirect band gap
0.1847
eV
Direct band gap
0.1929
eV
DOS at Fermi level
2.5243
Total magnetisation
2.0915
μB

Additional Information

Prototype ID

AB2C6_1119_spg14

Decomposition

CaO8 Ca(TcO4)2 CaO

Computed at

2023-07-09 01:13:55.062930

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: agm005772501).

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 agm005772501
data_agm005772501
_cell_length_a     5.57716
_cell_length_b     7.98535
_cell_length_c     5.93992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  82.87860
_cell_volume       262.49687
_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 0.95399 0.22942 0.41173 1.00000
  Ca2 Ca 0.54601 0.27058 0.91173 1.00000
  Ca3 Ca 0.45399 0.72942 0.08827 1.00000
  Ca4 Ca 0.04601 0.77058 0.58827 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  O1 O 0.83443 0.70987 0.91437 1.00000
  O2 O 0.87159 0.39898 0.74266 1.00000
  O3 O 0.77199 0.04884 0.66585 1.00000
  O4 O 0.72801 0.45116 0.16585 1.00000
  O5 O 0.62841 0.10102 0.24266 1.00000
  O6 O 0.66557 0.79013 0.41437 1.00000
  O7 O 0.16557 0.29013 0.08563 1.00000
  O8 O 0.12841 0.60102 0.25734 1.00000
  O9 O 0.22801 0.95116 0.33415 1.00000
  O10 O 0.27199 0.54884 0.83415 1.00000
  O11 O 0.37159 0.89898 0.75734 1.00000
  O12 O 0.33443 0.20987 0.58563 1.00000
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