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Tc5C3

Alexandria ALEX

Alex-ID: agm005490389 · Space group: P4/mmm (#123)

Basic Information

Formula
Tc5C3
Alex-ID
agm005490389
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
87.04
ų
Cell a
2.7057
Å
Cell b
2.7057
Å
Cell c
11.8894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc5C3
Tc
5.00 · 62.5%
C
3.00 · 37.5%

Energy & Stability

Energy above hull
0.5857
eV/atom
Formation energy
0.5857
eV/atom
Corrected total energy
-74.8163
eV
Raw total energy
-74.8163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1026
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A3B5_5_spg123

Decomposition

C Tc

Computed at

2023-03-18 15:58:58.937251

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: agm005490389).

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 agm005490389
data_agm005490389
_cell_length_a     2.70574
_cell_length_b     2.70574
_cell_length_c     11.88936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       87.04241
_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 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.21985 1.00000
  Tc3 Tc 0.00000 0.00000 0.78015 1.00000
  Tc4 Tc 0.50000 0.50000 0.39187 1.00000
  Tc5 Tc 0.50000 0.50000 0.60813 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.12134 1.00000
  C3 C 0.50000 0.50000 0.87866 1.00000
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