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Tc2C

Alexandria ALEX

Alex-ID: agm005457791 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tc2C
Alex-ID
agm005457791
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
68.07
ų
Cell a
5.0034
Å
Cell b
5.0034
Å
Cell c
5.0524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2C
Tc
4.00 · 66.7%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
0.1758
eV/atom
Corrected total energy
-58.8569
eV
Raw total energy
-58.8569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0882
eV
DOS at Fermi level
3.7314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3045_spg63

Decomposition

C Tc

Computed at

2023-03-19 07:59:10.786205

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: agm005457791).

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 agm005457791
data_agm005457791
_cell_length_a     5.00337
_cell_length_b     5.00337
_cell_length_c     5.05239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.44097
_cell_volume       68.06763
_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 0.53237 0.46763 0.28974 1.00000
  Tc2 Tc 0.46763 0.53237 0.78974 1.00000
  Tc3 Tc 0.78767 0.21233 0.46744 1.00000
  Tc4 Tc 0.21233 0.78767 0.96744 1.00000
  C1 C 0.88522 0.11478 0.07612 1.00000
  C2 C 0.11478 0.88522 0.57612 1.00000
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