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Sr2AlTlCo2O7

Alexandria ALEX

Alex-ID: agm005222238 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2AlTlCo2O7
Alex-ID
agm005222238
Elements
5
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
176.72
ų
Cell a
3.9035
Å
Cell b
3.9327
Å
Cell c
11.5997
Å
α angle
85.42
°
β angle
85.45
°
γ angle
86.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlTlCo2O7
Sr
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
0.2105
eV/atom
Formation energy
-2.0947
eV/atom
Corrected total energy
-85.6772
eV
Raw total energy
-77.0132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1054
eV
DOS at Fermi level
1.2475
Total magnetisation
5.5123
μB

Additional Information

Prototype ID

ABC2D2E7_6_spg25

Decomposition

Sr3(CoO3)2 Sr3Al4O9 Sr3TlCoO6 Co3O4 SrTl2O2

Computed at

2023-05-06 14:01:20.821560

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: agm005222238).

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 agm005222238
data_agm005222238
_cell_length_a     3.90354
_cell_length_b     3.93274
_cell_length_c     11.59970
_cell_angle_alpha  85.41617
_cell_angle_beta   85.44587
_cell_angle_gamma  86.77805
_cell_volume       176.72087
_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
  Sr1 Sr 0.44314 0.44838 0.21764 1.00000
  Sr2 Sr 0.56685 0.57618 0.78221 1.00000
  Al1 Al 0.50114 0.50357 0.50016 1.00000
  Tl1 Tl 0.01552 0.08238 0.99923 1.00000
  Co1 Co 0.91963 0.92102 0.36886 1.00000
  Co2 Co 0.08279 0.08707 0.63115 1.00000
  O1 O 0.41022 0.87408 0.39494 1.00000
  O2 O 0.87028 0.41097 0.39346 1.00000
  O3 O 0.59172 0.13850 0.60719 1.00000
  O4 O 0.12925 0.59628 0.60565 1.00000
  O5 O 0.95458 0.93637 0.18723 1.00000
  O6 O 0.02802 0.00433 0.81323 1.00000
  O7 O 0.48689 0.42087 0.99905 1.00000
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