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Th2Co3TcB12

Alexandria ALEX

Alex-ID: agm004499673 · Space group: R-3m (#166)

Basic Information

Formula
Th2Co3TcB12
Alex-ID
agm004499673
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.76
ų
Cell a
8.2212
Å
Cell b
8.2212
Å
Cell c
8.2212
Å
α angle
39.21
°
β angle
39.21
°
γ angle
39.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Co3TcB12
Th
2.00 · 11.1%
Co
3.00 · 16.7%
Tc
1.00 · 5.6%
B
12.00 · 66.7%

Energy & Stability

Energy above hull
0.6055
eV/atom
Formation energy
0.0558
eV/atom
Corrected total energy
-125.7071
eV
Raw total energy
-125.7071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3377
Total magnetisation
1.3700
μB

Additional Information

Prototype ID

AB2C3D12_111_spg166

Decomposition

Th2CoB10 ThTcB4 CoB TcB2

Computed at

2022-06-18 20:50:21.569990

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: agm004499673).

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 agm004499673
data_agm004499673
_cell_length_a     8.22116
_cell_length_b     8.22116
_cell_length_c     8.22116
_cell_angle_alpha  39.20822
_cell_angle_beta   39.20822
_cell_angle_gamma  39.20822
_cell_volume       199.76022
_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 0.63917 0.63917 0.63917 1.00000
  Th2 Th 0.36083 0.36083 0.36083 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  B1 B 0.33960 0.33960 0.02483 1.00000
  B2 B 0.94690 0.94690 0.33555 1.00000
  B3 B 0.33555 0.94690 0.94690 1.00000
  B4 B 0.02483 0.33960 0.33960 1.00000
  B5 B 0.94690 0.33555 0.94690 1.00000
  B6 B 0.33960 0.02483 0.33960 1.00000
  B7 B 0.66040 0.66040 0.97517 1.00000
  B8 B 0.05310 0.05310 0.66445 1.00000
  B9 B 0.66445 0.05310 0.05310 1.00000
  B10 B 0.97517 0.66040 0.66040 1.00000
  B11 B 0.05310 0.66445 0.05310 1.00000
  B12 B 0.66040 0.97517 0.66040 1.00000
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