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Tc7C

Alexandria ALEX

Alex-ID: agm005490394 · Space group: Fm-3m (#225)

Basic Information

Formula
Tc7C
Alex-ID
agm005490394
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
111.24
ų
Cell a
5.3983
Å
Cell b
5.3983
Å
Cell c
5.3983
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc7C
Tc
7.00 · 87.5%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.7676
eV/atom
Formation energy
0.7676
eV/atom
Corrected total energy
-75.6447
eV
Raw total energy
-75.6447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.9750
Total magnetisation
0.0070
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

C Tc

Computed at

2023-03-18 17:00:49.399863

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: agm005490394).

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 agm005490394
data_agm005490394
_cell_length_a     5.39830
_cell_length_b     5.39830
_cell_length_c     5.39830
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       111.23860
_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
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.50000 0.00000 0.00000 1.00000
  Tc4 Tc 0.00000 0.00000 0.50000 1.00000
  Tc5 Tc 0.00000 0.50000 0.00000 1.00000
  Tc6 Tc 0.00000 0.50000 0.50000 1.00000
  Tc7 Tc 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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