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Th6CoP2C3

Alexandria ALEX

Alex-ID: agm004617907 · Space group: C2/m (#12)

Basic Information

Formula
Th6CoP2C3
Alex-ID
agm004617907
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.94
ų
Cell a
3.8855
Å
Cell b
8.0314
Å
Cell c
8.8302
Å
α angle
104.39
°
β angle
102.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6CoP2C3
Th
6.00 · 50.0%
Co
1.00 · 8.3%
P
2.00 · 16.7%
C
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.6330
eV/atom
Corrected total energy
-97.7456
eV
Raw total energy
-97.7456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Th2CoC ThCoC Th6C5 ThP

Computed at

2022-06-26 18:43:17.924774

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: agm004617907).

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 agm004617907
data_agm004617907
_cell_length_a     3.88553
_cell_length_b     8.03138
_cell_length_c     8.83022
_cell_angle_alpha  104.38696
_cell_angle_beta   102.70982
_cell_angle_gamma  90.00000
_cell_volume       259.93972
_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 0.33038 0.93494 0.66075 1.00000
  Th2 Th 0.66227 0.59966 0.32455 1.00000
  Th3 Th 0.66962 0.06506 0.33925 1.00000
  Th4 Th 0.99228 0.25901 0.98455 1.00000
  Th5 Th 0.00772 0.74099 0.01545 1.00000
  Th6 Th 0.33773 0.40034 0.67545 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  P1 P 0.83444 0.66619 0.66888 1.00000
  P2 P 0.16556 0.33381 0.33112 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.83002 0.16664 0.66004 1.00000
  C3 C 0.16998 0.83336 0.33996 1.00000
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