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TcC

Alexandria ALEX

Alex-ID: agm004448933 · Space group: Pm-3n (#223)

Basic Information

Formula
TcC
Alex-ID
agm004448933
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
179.37
ų
Cell a
5.6396
Å
Cell b
5.6396
Å
Cell c
5.6396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcC
Tc
6.00 · 50.0%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5725
eV/atom
Formation energy
0.5725
eV/atom
Corrected total energy
-110.6692
eV
Raw total energy
-110.6692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8522
Total magnetisation
2.2616
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

C Tc

Computed at

2022-05-29 16:57:03.239050

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: agm004448933).

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 agm004448933
data_agm004448933
_cell_length_a     5.63964
_cell_length_b     5.63964
_cell_length_c     5.63964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.37190
_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 0.25000 0.50000 0.00000 1.00000
  Tc2 Tc 0.75000 0.50000 0.00000 1.00000
  Tc3 Tc 0.50000 0.00000 0.25000 1.00000
  Tc4 Tc 0.50000 0.00000 0.75000 1.00000
  Tc5 Tc 0.00000 0.25000 0.50000 1.00000
  Tc6 Tc 0.00000 0.75000 0.50000 1.00000
  C1 C 0.25000 0.00000 0.50000 1.00000
  C2 C 0.75000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.25000 1.00000
  C4 C 0.00000 0.50000 0.75000 1.00000
  C5 C 0.50000 0.25000 0.00000 1.00000
  C6 C 0.50000 0.75000 0.00000 1.00000
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