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Ce(TcC)2

Alexandria ALEX

Alex-ID: agm003393333 · Space group: Fddd (#70)

Basic Information

Formula
Ce(TcC)2
Alex-ID
agm003393333
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
141.40
ų
Cell a
5.5439
Å
Cell b
5.5439
Å
Cell c
5.8354
Å
α angle
110.42
°
β angle
110.42
°
γ angle
105.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(TcC)2
Ce
2.00 · 20.0%
Tc
4.00 · 40.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.1930
eV/atom
Corrected total energy
-92.1569
eV
Raw total energy
-92.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
5.9889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_172_spg15

Decomposition

Ce2Tc2C3 C Tc

Computed at

2022-02-09 22:48:31.207244

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: agm003393333).

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 agm003393333
data_agm003393333
_cell_length_a     5.54394
_cell_length_b     5.54394
_cell_length_c     5.83543
_cell_angle_alpha  110.41624
_cell_angle_beta   110.41624
_cell_angle_gamma  105.39650
_cell_volume       141.39602
_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
  Ce1 Ce 0.87501 0.62499 0.75000 1.00000
  Ce2 Ce 0.12499 0.37501 0.25000 1.00000
  Tc1 Tc 0.23380 0.98376 0.46762 1.00000
  Tc2 Tc 0.48376 0.73380 0.96762 1.00000
  Tc3 Tc 0.76620 0.01624 0.53238 1.00000
  Tc4 Tc 0.51624 0.26620 0.03238 1.00000
  C1 C 0.18599 0.31401 0.75000 1.00000
  C2 C 0.43596 0.06404 0.25000 1.00000
  C3 C 0.56404 0.93596 0.75000 1.00000
  C4 C 0.81401 0.68599 0.25000 1.00000
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