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Ba2LiEu(CuO2)4

Alexandria ALEX

Alex-ID: agm005226460 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ba2LiEu(CuO2)4
Alex-ID
agm005226460
Elements
5
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
221.12
ų
Cell a
3.8492
Å
Cell b
3.9378
Å
Cell c
14.7002
Å
α angle
82.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiEu(CuO2)4
Ba
2.00 · 12.5%
Li
1.00 · 6.3%
Eu
1.00 · 6.3%
Cu
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-1.8702
eV/atom
Corrected total energy
-102.2619
eV
Raw total energy
-96.6436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.8650
Total magnetisation
6.1327
μB

Additional Information

Prototype ID

ABC2D4E8_26_spg10

Decomposition

Li3CuO3 BaCuO2 Ba2Eu(CuO2)4 EuCuO2 LiCuO

Computed at

2023-05-07 05:31:02.786764

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: agm005226460).

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 agm005226460
data_agm005226460
_cell_length_a     3.84917
_cell_length_b     3.93777
_cell_length_c     14.70020
_cell_angle_alpha  82.93934
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.12308
_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 0.61871 0.74508 1.00000
  Ba2 Ba 0.50000 0.38129 0.25492 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Eu1 Eu 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.94572 0.11640 1.00000
  Cu2 Cu 0.00000 0.05428 0.88360 1.00000
  Cu3 Cu 0.00000 0.81258 0.41934 1.00000
  Cu4 Cu 0.00000 0.18742 0.58066 1.00000
  O1 O 0.00000 0.86850 0.29295 1.00000
  O2 O 0.00000 0.13150 0.70705 1.00000
  O3 O 0.00000 0.55019 0.89217 1.00000
  O4 O 0.00000 0.44981 0.10783 1.00000
  O5 O 0.00000 0.70906 0.55313 1.00000
  O6 O 0.00000 0.29094 0.44687 1.00000
  O7 O 0.50000 0.95107 0.10544 1.00000
  O8 O 0.50000 0.04893 0.89456 1.00000
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