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Ba2Tl(BO3)2

Alexandria ALEX

Alex-ID: agm004570397 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Tl(BO3)2
Alex-ID
agm004570397
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.94
ų
Cell a
5.4541
Å
Cell b
5.7821
Å
Cell c
6.9054
Å
α angle
114.24
°
β angle
90.00
°
γ angle
118.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl(BO3)2
Ba
2.00 · 18.2%
Tl
1.00 · 9.1%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-2.6892
eV/atom
Corrected total energy
-78.8975
eV
Raw total energy
-74.6837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Ba2B2O5 Tl4O3 Tl2O3

Computed at

2022-06-23 05:06:38.397842

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: agm004570397).

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 agm004570397
data_agm004570397
_cell_length_a     5.45406
_cell_length_b     5.78214
_cell_length_c     6.90538
_cell_angle_alpha  114.24467
_cell_angle_beta   90.00000
_cell_angle_gamma  118.14014
_cell_volume       169.93593
_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
  Ba1 Ba 0.70344 0.40688 0.19694 1.00000
  Ba2 Ba 0.29656 0.59312 0.80306 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  B1 B 0.96256 0.92512 0.75244 1.00000
  B2 B 0.03744 0.07488 0.24756 1.00000
  O1 O 0.81054 0.62108 0.65166 1.00000
  O2 O 0.17192 0.90784 0.19523 1.00000
  O3 O 0.26408 0.09216 0.80477 1.00000
  O4 O 0.82808 0.09216 0.80477 1.00000
  O5 O 0.73592 0.90784 0.19523 1.00000
  O6 O 0.18946 0.37892 0.34834 1.00000
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