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Co6TcH8

Alexandria ALEX

Alex-ID: agm072936747 · Space group: R-3 (#148)

Basic Information

Formula
Co6TcH8
Alex-ID
agm072936747
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
95.43
ų
Cell a
4.6486
Å
Cell b
4.6486
Å
Cell c
4.6486
Å
α angle
99.84
°
β angle
99.84
°
γ angle
99.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6TcH8
Co
6.00 · 40.0%
Tc
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-78.3589
eV
Raw total energy
-78.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2925
Total magnetisation
3.6116
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Tc4H3 H2 CoH

Computed at

2024-10-06 09:58:57.157933

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: agm072936747).

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 agm072936747
data_agm072936747
_cell_length_a     4.64857
_cell_length_b     4.64857
_cell_length_c     4.64857
_cell_angle_alpha  99.83717
_cell_angle_beta   99.83717
_cell_angle_gamma  99.83717
_cell_volume       95.42694
_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 0.42734 0.87416 0.72275 1.00000
  Co2 Co 0.87416 0.72275 0.42734 1.00000
  Co3 Co 0.72275 0.42734 0.87416 1.00000
  Co4 Co 0.57266 0.12584 0.27725 1.00000
  Co5 Co 0.12584 0.27725 0.57266 1.00000
  Co6 Co 0.27725 0.57266 0.12584 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63294 0.63294 0.63294 1.00000
  H2 H 0.36706 0.36706 0.36706 1.00000
  H3 H 0.76506 0.10316 0.63394 1.00000
  H4 H 0.10316 0.63394 0.76506 1.00000
  H5 H 0.63394 0.76506 0.10316 1.00000
  H6 H 0.23494 0.89684 0.36606 1.00000
  H7 H 0.89684 0.36606 0.23494 1.00000
  H8 H 0.36606 0.23494 0.89684 1.00000
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