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Ba2Sm(CuO2)3

Alexandria ALEX

Alex-ID: agm003209150 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2Sm(CuO2)3
Alex-ID
agm003209150
Elements
4
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.97
ų
Cell a
3.9083
Å
Cell b
3.9083
Å
Cell c
12.1751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sm(CuO2)3
Ba
2.00 · 16.7%
Sm
1.00 · 8.3%
Cu
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.2016
eV/atom
Corrected total energy
-77.2178
eV
Raw total energy
-73.0040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
7.4091
Total magnetisation
0.0164
μB

Additional Information

Prototype ID

AB2C3D6_26_spg123

Decomposition

BaCuO2 Ba2Sm(CuO2)4 Ba(CuO)2 Sm2O3

Computed at

2021-12-04 11:11:16.847046

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: agm003209150).

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 agm003209150
data_agm003209150
_cell_length_a     3.90830
_cell_length_b     3.90830
_cell_length_c     12.17509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.97210
_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 0.00000 0.19498 1.00000
  Ba2 Ba 0.00000 0.00000 0.80502 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.36464 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.63536 1.00000
  O1 O 0.00000 0.50000 0.37667 1.00000
  O2 O 0.50000 0.00000 0.37667 1.00000
  O3 O 0.00000 0.50000 0.62333 1.00000
  O4 O 0.50000 0.50000 0.14865 1.00000
  O5 O 0.50000 0.50000 0.85135 1.00000
  O6 O 0.50000 0.00000 0.62333 1.00000
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