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Ca2ThCo6(B2C)3

Alexandria ALEX

Alex-ID: agm010897461 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2ThCo6(B2C)3
Alex-ID
agm010897461
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.80
ų
Cell a
15.5040
Å
Cell b
15.5040
Å
Cell c
15.5040
Å
α angle
166.61
°
β angle
166.61
°
γ angle
18.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ThCo6(B2C)3
Ca
2.00 · 11.1%
Th
1.00 · 5.6%
Co
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.2887
eV/atom
Corrected total energy
-127.1017
eV
Raw total energy
-127.1017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
17.5370
Total magnetisation
1.9915
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

ThCo2B2C Ca11(CoC6)3 Ca(CoB)4 Ca(BC)2 C

Computed at

2024-07-01 18:21:26.766372

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: agm010897461).

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 agm010897461
data_agm010897461
_cell_length_a     15.50400
_cell_length_b     15.50400
_cell_length_c     15.50400
_cell_angle_alpha  166.61147
_cell_angle_beta   166.61147
_cell_angle_gamma  18.97783
_cell_volume       199.79833
_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
  Ca1 Ca 0.83279 0.83279 0.00000 1.00000
  Ca2 Ca 0.16721 0.16721 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.41596 0.91596 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Co3 Co 0.08404 0.58404 0.50000 1.00000
  Co4 Co 0.91596 0.41596 0.50000 1.00000
  Co5 Co 0.25000 0.75000 0.50000 1.00000
  Co6 Co 0.58404 0.08404 0.50000 1.00000
  B1 B 0.38191 0.38191 0.00000 1.00000
  B2 B 0.71515 0.71515 0.00000 1.00000
  B3 B 0.05015 0.05015 0.00000 1.00000
  B4 B 0.94985 0.94985 0.00000 1.00000
  B5 B 0.28485 0.28485 0.00000 1.00000
  B6 B 0.61809 0.61809 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33345 0.33345 0.00000 1.00000
  C3 C 0.66655 0.66655 0.00000 1.00000
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