Navigation

HEAS Data Platform · Materials Science Database

BaSr2La2PrTi2(CuO7)2

Alexandria ALEX

Alex-ID: agm010449293 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
BaSr2La2PrTi2(CuO7)2
Alex-ID
agm010449293
Elements
7
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
332.74
ų
Cell a
3.9171
Å
Cell b
3.9171
Å
Cell c
21.6856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2La2PrTi2(CuO7)2
Ba
1.00 · 4.2%
Sr
2.00 · 8.3%
La
2.00 · 8.3%
Pr
1.00 · 4.2%
Ti
2.00 · 8.3%
Cu
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-3.0691
eV/atom
Corrected total energy
-187.1231
eV
Raw total energy
-177.2910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E2F2G14_0_spg99

Decomposition

Pr(CuO2)2 La2TiO5 La5Pr11O24 Sr2TiO4 SrCuO2 Ba(CuO2)2 Ba2TiO4

Computed at

2024-05-31 04:45:22.014787

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: agm010449293).

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 agm010449293
data_agm010449293
_cell_length_a     3.91712
_cell_length_b     3.91712
_cell_length_c     21.68565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.74021
_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 0.56158 1.00000
  Sr1 Sr 0.00000 0.00000 0.76842 1.00000
  Sr2 Sr 0.50000 0.50000 0.23596 1.00000
  La1 La 0.50000 0.50000 0.42818 1.00000
  La2 La 0.00000 0.00000 0.94252 1.00000
  Pr1 Pr 0.50000 0.50000 0.06330 1.00000
  Ti1 Ti 0.50000 0.50000 0.66765 1.00000
  Ti2 Ti 0.00000 0.00000 0.33913 1.00000
  Cu1 Cu 0.50000 0.50000 0.85175 1.00000
  Cu2 Cu 0.00000 0.00000 0.15523 1.00000
  O1 O 0.50000 0.50000 0.75022 1.00000
  O2 O 0.00000 0.00000 0.25301 1.00000
  O3 O 0.00000 0.50000 0.65520 1.00000
  O4 O 0.50000 0.00000 0.65520 1.00000
  O5 O 0.50000 0.00000 0.34618 1.00000
  O6 O 0.00000 0.50000 0.34618 1.00000
  O7 O 0.50000 0.50000 0.53046 1.00000
  O8 O 0.00000 0.00000 0.43557 1.00000
  O9 O 0.00000 0.50000 0.00332 1.00000
  O10 O 0.50000 0.00000 0.00332 1.00000
  O11 O 0.00000 0.50000 0.85616 1.00000
  O12 O 0.50000 0.00000 0.85616 1.00000
  O13 O 0.50000 0.00000 0.14764 1.00000
  O14 O 0.00000 0.50000 0.14764 1.00000
Get direct link