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Th6Tc2C

Alexandria ALEX

Alex-ID: agm005720719 · Space group: P2_1/c (#14)

Basic Information

Formula
Th6Tc2C
Alex-ID
agm005720719
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
467.69
ų
Cell a
6.4851
Å
Cell b
7.2377
Å
Cell c
9.9712
Å
α angle
90.00
°
β angle
87.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Tc2C
Th
12.00 · 66.7%
Tc
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.1890
eV/atom
Corrected total energy
-152.3831
eV
Raw total energy
-152.3831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
18.7430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Th2TcC2 Th3C2 Th7Tc3

Computed at

2023-07-06 16:14:43.214274

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: agm005720719).

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 agm005720719
data_agm005720719
_cell_length_a     6.48509
_cell_length_b     7.23766
_cell_length_c     9.97117
_cell_angle_alpha  90.00000
_cell_angle_beta   87.84918
_cell_angle_gamma  90.00000
_cell_volume       467.68612
_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
  Th1 Th 0.14629 0.04632 0.25606 1.00000
  Th2 Th 0.16228 0.31801 0.56527 1.00000
  Th3 Th 0.17818 0.32476 0.93789 1.00000
  Th4 Th 0.32182 0.82476 0.56211 1.00000
  Th5 Th 0.33772 0.81801 0.93473 1.00000
  Th6 Th 0.35371 0.54632 0.24394 1.00000
  Th7 Th 0.85371 0.95368 0.74394 1.00000
  Th8 Th 0.83772 0.68199 0.43473 1.00000
  Th9 Th 0.82182 0.67524 0.06211 1.00000
  Th10 Th 0.67818 0.17524 0.43789 1.00000
  Th11 Th 0.66228 0.18199 0.06527 1.00000
  Th12 Th 0.64629 0.45368 0.75606 1.00000
  Tc1 Tc 0.05125 0.61799 0.76624 1.00000
  Tc2 Tc 0.44875 0.11799 0.73376 1.00000
  Tc3 Tc 0.55125 0.88201 0.26624 1.00000
  Tc4 Tc 0.94875 0.38201 0.23376 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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