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ThC2BrO6

Alexandria ALEX

Alex-ID: agm004944288 · Space group: C2/c (#15)

Basic Information

Formula
ThC2BrO6
Alex-ID
agm004944288
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
308.03
ų
Cell a
6.5437
Å
Cell b
6.5437
Å
Cell c
8.1829
Å
α angle
110.02
°
β angle
110.02
°
γ angle
87.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThC2BrO6
Th
2.00 · 10.0%
C
4.00 · 20.0%
Br
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-2.2626
eV/atom
Corrected total energy
-159.8372
eV
Raw total energy
-151.4097
eV

Electronic Structure

Indirect band gap
0.7842
eV
Direct band gap
0.7869
eV
DOS at Fermi level
-0.2694
Total magnetisation
2.0634
μB

Additional Information

Prototype ID

ABC2D6_485_spg15

Decomposition

Th(CO3)2 Br

Computed at

2022-07-21 20:22:50.938158

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: agm004944288).

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 agm004944288
data_agm004944288
_cell_length_a     6.54371
_cell_length_b     6.54371
_cell_length_c     8.18287
_cell_angle_alpha  110.02189
_cell_angle_beta   110.02189
_cell_angle_gamma  87.89113
_cell_volume       308.03113
_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 0.56840 0.43160 0.25000 1.00000
  Th2 Th 0.43160 0.56840 0.75000 1.00000
  C1 C 0.41287 0.11754 0.75758 1.00000
  C2 C 0.88246 0.58713 0.74242 1.00000
  C3 C 0.58713 0.88246 0.24242 1.00000
  C4 C 0.11754 0.41287 0.25758 1.00000
  Br1 Br 0.09790 0.90210 0.25000 1.00000
  Br2 Br 0.90210 0.09790 0.75000 1.00000
  O1 O 0.92245 0.41432 0.25769 1.00000
  O2 O 0.58568 0.07755 0.24231 1.00000
  O3 O 0.07755 0.58568 0.74231 1.00000
  O4 O 0.41432 0.92245 0.75769 1.00000
  O5 O 0.16802 0.35287 0.11025 1.00000
  O6 O 0.64713 0.83198 0.38975 1.00000
  O7 O 0.83198 0.64713 0.88975 1.00000
  O8 O 0.35287 0.16802 0.61025 1.00000
  O9 O 0.28711 0.47807 0.41465 1.00000
  O10 O 0.52193 0.71289 0.08535 1.00000
  O11 O 0.71289 0.52193 0.58535 1.00000
  O12 O 0.47807 0.28711 0.91465 1.00000
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