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Th2Cu6B

Alexandria ALEX

Alex-ID: agm002255233 · Space group: R-3m (#166)

Basic Information

Formula
Th2Cu6B
Alex-ID
agm002255233
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.17
ų
Cell a
6.4698
Å
Cell b
6.4711
Å
Cell c
6.4692
Å
α angle
49.09
°
β angle
49.17
°
γ angle
49.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Cu6B
B
1.00 · 11.1%
Cu
6.00 · 66.7%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2781
eV/atom
Formation energy
0.0859
eV/atom
Corrected total energy
-45.7088
eV
Raw total energy
-45.7088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

Th14Cu51 ThCu2 ThB4

Computed at

2018-09-30 17:25:27

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: agm002255233).

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 agm002255233
data_agm002255233
_cell_length_a     6.46975
_cell_length_b     6.47106
_cell_length_c     6.46915
_cell_angle_alpha  49.09351
_cell_angle_beta   49.16511
_cell_angle_gamma  49.08303
_cell_volume       142.17020
_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
  B1 B 0.49985 0.50020 0.49995 1.00000
  Cu1 Cu 0.29504 0.76848 0.76878 1.00000
  Cu2 Cu 0.76877 0.76849 0.29514 1.00000
  Cu3 Cu 0.23091 0.70627 0.23085 1.00000
  Cu4 Cu 0.70499 0.23148 0.23125 1.00000
  Cu5 Cu 0.76912 0.29370 0.76915 1.00000
  Cu6 Cu 0.23128 0.23145 0.70487 1.00000
  Th1 Th 0.21230 0.21228 0.21227 1.00000
  Th2 Th 0.78775 0.78765 0.78775 1.00000
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