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Th5C4Cl

Alexandria ALEX

Alex-ID: agm006127656 · Space group: C2/m (#12)

Basic Information

Formula
Th5C4Cl
Alex-ID
agm006127656
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.00
ų
Cell a
3.8122
Å
Cell b
6.6923
Å
Cell c
8.6648
Å
α angle
76.17
°
β angle
77.29
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5C4Cl
Th
5.00 · 50.0%
C
4.00 · 40.0%
Cl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.5996
eV/atom
Corrected total energy
-81.2570
eV
Raw total energy
-81.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Th6C5 Th2CCl2 ThCCl

Computed at

2023-10-10 19:02:49

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: agm006127656).

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 agm006127656
data_agm006127656
_cell_length_a     3.81218
_cell_length_b     6.69233
_cell_length_c     8.66477
_cell_angle_alpha  76.17481
_cell_angle_beta   77.29205
_cell_angle_gamma  73.45209
_cell_volume       203.00492
_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 0.20929 0.90134 0.68009 1.00000
  Th2 Th 0.79071 0.09866 0.31991 1.00000
  Th3 Th 0.38888 0.34435 0.87789 1.00000
  Th4 Th 0.00000 0.50000 0.50000 1.00000
  Th5 Th 0.61112 0.65565 0.12211 1.00000
  C1 C 0.60075 0.19780 0.60070 1.00000
  C2 C 0.20076 0.39993 0.19856 1.00000
  C3 C 0.79924 0.60007 0.80144 1.00000
  C4 C 0.39925 0.80220 0.39930 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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