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CoTcBrO4

Alexandria ALEX

Alex-ID: agm019715040 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CoTcBrO4
Alex-ID
agm019715040
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.74
ų
Cell a
5.8463
Å
Cell b
5.8463
Å
Cell c
9.4206
Å
α angle
66.73
°
β angle
113.27
°
γ angle
106.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTcBrO4
Co
2.00 · 14.3%
Tc
2.00 · 14.3%
Br
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5285
eV/atom
Corrected total energy
-99.3535
eV
Raw total energy
-89.9871
eV

Electronic Structure

Indirect band gap
1.0470
eV
Direct band gap
1.1335
eV
DOS at Fermi level
-0.0147
Total magnetisation
6.0210
μB

Additional Information

Prototype ID

ABCD4_173_spg12

Decomposition

CoTcBrO4

Computed at

2024-12-04 04:16:56

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: agm019715040).

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 agm019715040
data_agm019715040
_cell_length_a     5.84631
_cell_length_b     5.84631
_cell_length_c     9.42058
_cell_angle_alpha  66.73354
_cell_angle_beta   113.26646
_cell_angle_gamma  106.33332
_cell_volume       268.74273
_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
  Co1 Co 0.03626 0.96374 0.20939 1.00000
  Co2 Co 0.96374 0.03626 0.79061 1.00000
  Tc1 Tc 0.70212 0.29788 0.33084 1.00000
  Tc2 Tc 0.29788 0.70212 0.66916 1.00000
  Br1 Br 0.79148 0.20852 0.92924 1.00000
  Br2 Br 0.20852 0.79148 0.07076 1.00000
  O1 O 0.23270 0.76730 0.46055 1.00000
  O2 O 0.76730 0.23270 0.53945 1.00000
  O3 O 0.21637 0.38050 0.75892 1.00000
  O4 O 0.12542 0.87458 0.69504 1.00000
  O5 O 0.38050 0.21637 0.24108 1.00000
  O6 O 0.61950 0.78363 0.75892 1.00000
  O7 O 0.87458 0.12542 0.30496 1.00000
  O8 O 0.78363 0.61950 0.24108 1.00000
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