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Ba2SmTlCu2O7

Alexandria ALEX

Alex-ID: agm010398976 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ba2SmTlCu2O7
Alex-ID
agm010398976
Elements
5
Sites
13
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
196.86
ų
Cell a
3.9013
Å
Cell b
3.9353
Å
Cell c
12.8227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SmTlCu2O7
Ba
2.00 · 15.4%
Sm
1.00 · 7.7%
Tl
1.00 · 7.7%
Cu
2.00 · 15.4%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-2.1823
eV/atom
Corrected total energy
-82.3327
eV
Raw total energy
-77.4167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
2.3376
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC2D2E7_55_spg1

Decomposition

Ba2Tl2O5 BaCuO2 Ba2Sm(CuO2)4 Tl2O Sm2O3

Computed at

2024-08-24 23:58:25.408064

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: agm010398976).

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 agm010398976
data_agm010398976
_cell_length_a     3.90128
_cell_length_b     3.93526
_cell_length_c     12.82271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.86146
_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 0.50000 0.48840 0.79366 1.00000
  Ba2 Ba 0.50000 0.48840 0.20634 1.00000
  Sm1 Sm 0.50000 0.48796 0.50000 1.00000
  Tl1 Tl 0.00000 0.92427 0.00000 1.00000
  Cu1 Cu 0.00000 0.98830 0.63088 1.00000
  Cu2 Cu 0.00000 0.98830 0.36912 1.00000
  O1 O 0.50000 0.98725 0.61569 1.00000
  O2 O 0.00000 0.48834 0.61697 1.00000
  O3 O 0.50000 0.98725 0.38431 1.00000
  O4 O 0.00000 0.48834 0.38303 1.00000
  O5 O 0.00000 0.00452 0.83436 1.00000
  O6 O 0.00000 0.00452 0.16564 1.00000
  O7 O 0.50000 0.59185 0.00000 1.00000
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