Navigation

HEAS Data Platform · Materials Science Database

BaLaNdCuO5

Alexandria ALEX

Alex-ID: agm011129136 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
BaLaNdCuO5
Alex-ID
agm011129136
Elements
5
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
274.41
ų
Cell a
6.8206
Å
Cell b
6.8206
Å
Cell c
5.8989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaNdCuO5
Ba
2.00 · 11.1%
La
2.00 · 11.1%
Nd
2.00 · 11.1%
Cu
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-2.9759
eV/atom
Corrected total energy
-134.7127
eV
Raw total energy
-127.6897
eV

Electronic Structure

Indirect band gap
0.6505
eV
Direct band gap
0.6855
eV
DOS at Fermi level
-0.3741
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABCDE5_56_spg65

Decomposition

La5Nd11O24 BaCuO2 La2O3

Computed at

2025-03-12 08:52:54

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: agm011129136).

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 agm011129136
data_agm011129136
_cell_length_a     6.82055
_cell_length_b     6.82055
_cell_length_c     5.89888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.32869
_cell_volume       274.41116
_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 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  La1 La 0.17454 0.82546 0.50000 1.00000
  La2 La 0.82546 0.17454 0.50000 1.00000
  Nd1 Nd 0.67387 0.67387 0.50000 1.00000
  Nd2 Nd 0.32613 0.32613 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.85840 0.85840 0.76016 1.00000
  O4 O 0.14160 0.14160 0.76016 1.00000
  O5 O 0.36289 0.63711 0.75722 1.00000
  O6 O 0.63711 0.36289 0.75722 1.00000
  O7 O 0.14160 0.14160 0.23984 1.00000
  O8 O 0.85840 0.85840 0.23984 1.00000
  O9 O 0.63711 0.36289 0.24278 1.00000
  O10 O 0.36289 0.63711 0.24278 1.00000
Get direct link