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Ba2Ca3Tl2(CoO3)4

Alexandria ALEX

Alex-ID: agm006209754 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Ca3Tl2(CoO3)4
Alex-ID
agm006209754
Elements
5
Sites
23
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
325.27
ų
Cell a
3.8428
Å
Cell b
3.8428
Å
Cell c
22.1933
Å
α angle
94.97
°
β angle
94.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca3Tl2(CoO3)4
Tl
2.00 · 8.7%
Ca
3.00 · 13.0%
Co
4.00 · 17.4%
Ba
2.00 · 8.7%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-1.9622
eV/atom
Corrected total energy
-147.7091
eV
Raw total energy
-131.7856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.3721
Total magnetisation
10.4639
μB

Additional Information

Prototype ID

A2B2C3D4E12_7_spg8

Decomposition

Ba2CoO4 CaTl2O2 Co3O4 CaO

Computed at

2023-10-27 22:26:58.740864

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: agm006209754).

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 agm006209754
data_agm006209754
_cell_length_a     3.84284
_cell_length_b     3.84284
_cell_length_c     22.19326
_cell_angle_alpha  94.96670
_cell_angle_beta   94.96670
_cell_angle_gamma  90.00000
_cell_volume       325.27124
_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
  Tl1 Tl 0.72359 0.72359 0.44717 1.00000
  Tl2 Tl 0.27641 0.27641 0.55283 1.00000
  Ca1 Ca 0.07504 0.07504 0.15008 1.00000
  Ca2 Ca 0.92496 0.92496 0.84992 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.53683 0.53683 0.07366 1.00000
  Co2 Co 0.39035 0.39035 0.78069 1.00000
  Co3 Co 0.60965 0.60965 0.21931 1.00000
  Co4 Co 0.46317 0.46317 0.92634 1.00000
  Ba1 Ba 0.15898 0.15898 0.31796 1.00000
  Ba2 Ba 0.84102 0.84102 0.68204 1.00000
  O1 O 0.39036 0.89036 0.78071 1.00000
  O2 O 0.53670 0.03670 0.07340 1.00000
  O3 O 0.22757 0.22757 0.45514 1.00000
  O4 O 0.96330 0.46330 0.92660 1.00000
  O5 O 0.77243 0.77243 0.54486 1.00000
  O6 O 0.10964 0.60964 0.21929 1.00000
  O7 O 0.60964 0.10964 0.21929 1.00000
  O8 O 0.32430 0.32430 0.64861 1.00000
  O9 O 0.89036 0.39036 0.78071 1.00000
  O10 O 0.03670 0.53670 0.07340 1.00000
  O11 O 0.46330 0.96330 0.92660 1.00000
  O12 O 0.67570 0.67570 0.35139 1.00000
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