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Tc5C4

Alexandria ALEX

Alex-ID: agm005504681 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc5C4
Alex-ID
agm005504681
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.04
ų
Cell a
6.2505
Å
Cell b
6.2505
Å
Cell c
6.2505
Å
α angle
94.24
°
β angle
94.24
°
γ angle
148.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc5C4
Tc
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
1.1970
eV/atom
Formation energy
1.1970
eV/atom
Corrected total energy
-77.9524
eV
Raw total energy
-77.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_8_spg87

Decomposition

C Tc

Computed at

2023-03-19 12:13:17.733437

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: agm005504681).

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 agm005504681
data_agm005504681
_cell_length_a     6.25049
_cell_length_b     6.25049
_cell_length_c     6.25049
_cell_angle_alpha  94.24480
_cell_angle_beta   94.24480
_cell_angle_gamma  148.42592
_cell_volume       123.03914
_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 0.34245 0.65755 0.00000 1.00000
  Tc3 Tc 0.65755 0.34245 0.00000 1.00000
  Tc4 Tc 0.65755 0.65755 0.31509 1.00000
  Tc5 Tc 0.34245 0.34245 0.68491 1.00000
  C1 C 0.23979 0.00000 0.23979 1.00000
  C2 C 0.76021 0.00000 0.76021 1.00000
  C3 C 0.00000 0.76021 0.76021 1.00000
  C4 C 0.00000 0.23979 0.23979 1.00000
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