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Ba2AlTlCo2O7

Alexandria ALEX

Alex-ID: agm005267680 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
Ba2AlTlCo2O7
Alex-ID
agm005267680
Elements
5
Sites
13
Space group
P2 (#3)
Crystal system
monoclinic
Volume
203.04
ų
Cell a
4.7005
Å
Cell b
3.8358
Å
Cell c
11.3998
Å
α angle
81.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlTlCo2O7
Ba
2.00 · 15.4%
Al
1.00 · 7.7%
Tl
1.00 · 7.7%
Co
2.00 · 15.4%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-2.0983
eV/atom
Corrected total energy
-86.1906
eV
Raw total energy
-77.5266
eV

Electronic Structure

Indirect band gap
0.3918
eV
Direct band gap
0.9271
eV
DOS at Fermi level
0.3210
Total magnetisation
6.0009
μB

Additional Information

Prototype ID

ABC2D2E7_35_spg1

Decomposition

Ba3Al4O9 Ba2CoO4 Co3O4 Tl2O CoO

Computed at

2023-05-06 14:04:48.741038

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: agm005267680).

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 agm005267680
data_agm005267680
_cell_length_a     4.70045
_cell_length_b     3.83584
_cell_length_c     11.39985
_cell_angle_alpha  81.04317
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.03508
_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 0.50830 0.87394 0.22054 1.00000
  Ba2 Ba 0.50830 0.12606 0.77946 1.00000
  Al1 Al 0.38480 0.00000 0.50000 1.00000
  Tl1 Tl 0.05665 0.50000 0.00000 1.00000
  Co1 Co 0.97756 0.34476 0.37595 1.00000
  Co2 Co 0.97756 0.65524 0.62405 1.00000
  O1 O 0.94191 0.41109 0.18496 1.00000
  O2 O 0.56778 0.28268 0.38858 1.00000
  O3 O 0.11995 0.82236 0.40771 1.00000
  O4 O 0.11995 0.17764 0.59229 1.00000
  O5 O 0.32467 0.00000 0.00000 1.00000
  O6 O 0.56778 0.71732 0.61142 1.00000
  O7 O 0.94191 0.58891 0.81504 1.00000
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