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Cs3TcO4

Alexandria ALEX

Alex-ID: agm039955005 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Cs3TcO4
Alex-ID
agm039955005
Elements
3
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
225.28
ų
Cell a
6.2623
Å
Cell b
6.2623
Å
Cell c
7.2464
Å
α angle
64.49
°
β angle
115.51
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TcO4
Cs
3.00 · 37.5%
Tc
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-1.8473
eV/atom
Corrected total energy
-47.5463
eV
Raw total energy
-44.7372
eV

Electronic Structure

Indirect band gap
0.3081
eV
Direct band gap
0.3081
eV
DOS at Fermi level
1.0161
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

AB3C4_557_spg71

Decomposition

Cs3TcO4

Computed at

2025-01-15 16:47:19

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: agm039955005).

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 agm039955005
data_agm039955005
_cell_length_a     6.26233
_cell_length_b     6.26233
_cell_length_c     7.24636
_cell_angle_alpha  64.48688
_cell_angle_beta   115.51312
_cell_angle_gamma  89.92216
_cell_volume       225.28386
_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
  Cs1 Cs 0.24833 0.25189 0.50009 1.00000
  Cs2 Cs 0.74811 0.75167 0.50009 1.00000
  Cs3 Cs 0.99965 0.00035 0.00089 1.00000
  Tc1 Tc 0.49906 0.50094 0.99961 1.00000
  O1 O 0.41878 0.23725 0.18494 1.00000
  O2 O 0.23425 0.76575 0.81197 1.00000
  O3 O 0.58048 0.41952 0.81601 1.00000
  O4 O 0.76275 0.58122 0.18494 1.00000
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