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Co3TcH7

Alexandria ALEX

Alex-ID: agm006469745 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Co3TcH7
Alex-ID
agm006469745
Elements
3
Sites
22
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
146.76
ų
Cell a
4.0297
Å
Cell b
4.0297
Å
Cell c
10.4359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3TcH7
Co
6.00 · 27.3%
Tc
2.00 · 9.1%
H
14.00 · 63.6%

Energy & Stability

Energy above hull
0.2355
eV/atom
Formation energy
0.1901
eV/atom
Corrected total energy
-104.6487
eV
Raw total energy
-104.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2849
Total magnetisation
7.3922
μB

Additional Information

Prototype ID

AB3C7_59_spg194

Decomposition

Tc4H3 H2 CoH

Computed at

2024-02-28 23:37:59.231322

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: agm006469745).

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 agm006469745
data_agm006469745
_cell_length_a     4.02970
_cell_length_b     4.02970
_cell_length_c     10.43591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.75945
_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 0.00000 0.00000 0.25000 1.00000
  Co2 Co 0.00000 0.00000 0.75000 1.00000
  Co3 Co 0.33333 0.66667 0.40012 1.00000
  Co4 Co 0.66667 0.33333 0.59988 1.00000
  Co5 Co 0.66667 0.33333 0.90012 1.00000
  Co6 Co 0.33333 0.66667 0.09988 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33333 0.66667 0.25000 1.00000
  H2 H 0.66667 0.33333 0.75000 1.00000
  H3 H 0.17030 0.82970 0.86571 1.00000
  H4 H 0.17030 0.34059 0.86571 1.00000
  H5 H 0.65941 0.82970 0.86571 1.00000
  H6 H 0.82970 0.17030 0.13429 1.00000
  H7 H 0.82970 0.65941 0.13429 1.00000
  H8 H 0.34059 0.17030 0.13429 1.00000
  H9 H 0.82970 0.17030 0.36571 1.00000
  H10 H 0.82970 0.65941 0.36571 1.00000
  H11 H 0.34059 0.17030 0.36571 1.00000
  H12 H 0.17030 0.82970 0.63429 1.00000
  H13 H 0.17030 0.34059 0.63429 1.00000
  H14 H 0.65941 0.82970 0.63429 1.00000
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