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CsBaTm(BO2)6

Alexandria ALEX

Alex-ID: agm011047925 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
CsBaTm(BO2)6
Alex-ID
agm011047925
Elements
5
Sites
21
Space group
R3 (#146)
Crystal system
trigonal
Volume
284.96
ų
Cell a
7.3683
Å
Cell b
7.3683
Å
Cell c
7.3683
Å
α angle
60.33
°
β angle
60.33
°
γ angle
60.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaTm(BO2)6
Cs
1.00 · 4.8%
Ba
1.00 · 4.8%
Tm
1.00 · 4.8%
B
6.00 · 28.6%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-3.0820
eV/atom
Corrected total energy
-171.5360
eV
Raw total energy
-163.1085
eV

Electronic Structure

Indirect band gap
5.0664
eV
Direct band gap
5.0752
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABCD6E12_0_spg146

Decomposition

CsB3O5 TmBO3 Ba(BO2)2

Computed at

2024-09-13 11:17:25.347054

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: agm011047925).

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 agm011047925
data_agm011047925
_cell_length_a     7.36828
_cell_length_b     7.36828
_cell_length_c     7.36828
_cell_angle_alpha  60.32756
_cell_angle_beta   60.32756
_cell_angle_gamma  60.32756
_cell_volume       284.96395
_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
  Cs1 Cs 0.21960 0.21960 0.21960 1.00000
  Ba1 Ba 0.79429 0.79429 0.79429 1.00000
  Tm1 Tm 0.00248 0.00248 0.00248 1.00000
  B1 B 0.24739 0.36316 0.62590 1.00000
  B2 B 0.36316 0.62590 0.24739 1.00000
  B3 B 0.62590 0.24739 0.36316 1.00000
  B4 B 0.73437 0.65769 0.36916 1.00000
  B5 B 0.65769 0.36916 0.73437 1.00000
  B6 B 0.36916 0.73437 0.65769 1.00000
  O1 O 0.31830 0.81709 0.08552 1.00000
  O2 O 0.81709 0.08552 0.31830 1.00000
  O3 O 0.08552 0.31830 0.81709 1.00000
  O4 O 0.72138 0.16434 0.87263 1.00000
  O5 O 0.16434 0.87263 0.72138 1.00000
  O6 O 0.87263 0.72138 0.16434 1.00000
  O7 O 0.46180 0.20747 0.57453 1.00000
  O8 O 0.20747 0.57453 0.46180 1.00000
  O9 O 0.57453 0.46180 0.20747 1.00000
  O10 O 0.51931 0.79880 0.44476 1.00000
  O11 O 0.79880 0.44476 0.51931 1.00000
  O12 O 0.44476 0.51931 0.79880 1.00000
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