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Ba2EuTa(CuO4)2

Alexandria ALEX

Alex-ID: agm078559328 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2EuTa(CuO4)2
Alex-ID
agm078559328
Elements
5
Sites
14
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
193.18
ų
Cell a
3.9738
Å
Cell b
3.9738
Å
Cell c
12.2334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2EuTa(CuO4)2
Ba
2.00 · 14.3%
Eu
1.00 · 7.1%
Ta
1.00 · 7.1%
Cu
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-2.6396
eV/atom
Corrected total energy
-110.9126
eV
Raw total energy
-105.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
7.5359
Total magnetisation
6.1092
μB

Additional Information

Prototype ID

ABC2D2E8_10_spg123

Decomposition

Ba2Eu(CuO2)4 Ba(CuO2)2 Ba2EuTaO6 EuCuO2 Ba5Ta4O15

Computed at

2025-01-09 23:37:58

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: agm078559328).

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 agm078559328
data_agm078559328
_cell_length_a     3.97384
_cell_length_b     3.97384
_cell_length_c     12.23345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.18305
_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 0.19703 1.00000
  Ba2 Ba 0.00000 0.00000 0.80297 1.00000
  Eu1 Eu 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.36100 1.00000
  Cu2 Cu 0.50000 0.50000 0.63900 1.00000
  O1 O 0.50000 0.00000 0.37512 1.00000
  O2 O 0.50000 0.00000 0.62488 1.00000
  O3 O 0.00000 0.50000 0.37512 1.00000
  O4 O 0.00000 0.50000 0.62488 1.00000
  O5 O 0.50000 0.50000 0.16258 1.00000
  O6 O 0.50000 0.50000 0.83742 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
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