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Ba2Sr2Tl(CuO3)3

Alexandria ALEX

Alex-ID: agm010355261 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ba2Sr2Tl(CuO3)3
Alex-ID
agm010355261
Elements
5
Sites
17
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
253.73
ų
Cell a
3.8933
Å
Cell b
3.9192
Å
Cell c
16.6285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr2Tl(CuO3)3
Ba
2.00 · 11.8%
Sr
2.00 · 11.8%
Tl
1.00 · 5.9%
Cu
3.00 · 17.6%
O
9.00 · 52.9%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-1.9768
eV/atom
Corrected total energy
-100.3005
eV
Raw total energy
-93.9799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
5.9357
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D3E9_9_spg25

Decomposition

Ba2(CuO2)3 Sr2Tl2O5 Ba2Tl2O5 SrTl2O2 Sr2CuO3

Computed at

2024-08-25 00:02:04.106147

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: agm010355261).

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 agm010355261
data_agm010355261
_cell_length_a     3.89327
_cell_length_b     3.91924
_cell_length_c     16.62848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.72833
_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 0.00000 0.49108 0.83945 1.00000
  Ba2 Ba 0.00000 0.49108 0.16055 1.00000
  Sr1 Sr 0.00000 0.49084 0.60886 1.00000
  Sr2 Sr 0.00000 0.49084 0.39114 1.00000
  Tl1 Tl 0.50000 0.92534 0.00000 1.00000
  Cu1 Cu 0.50000 0.99237 0.72100 1.00000
  Cu2 Cu 0.50000 0.99237 0.27900 1.00000
  Cu3 Cu 0.50000 0.99117 0.50000 1.00000
  O1 O 0.50000 0.00468 0.87200 1.00000
  O2 O 0.50000 0.00468 0.12800 1.00000
  O3 O 0.50000 0.49183 0.70881 1.00000
  O4 O 0.00000 0.98993 0.70758 1.00000
  O5 O 0.50000 0.49183 0.29119 1.00000
  O6 O 0.00000 0.98993 0.29242 1.00000
  O7 O 0.00000 0.59508 0.00000 1.00000
  O8 O 0.50000 0.49098 0.50000 1.00000
  O9 O 0.00000 0.99085 0.50000 1.00000
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