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Ba2ErCuNi2O7

Alexandria ALEX

Alex-ID: agm005259267 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ba2ErCuNi2O7
Alex-ID
agm005259267
Elements
5
Sites
13
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
176.43
ų
Cell a
3.8838
Å
Cell b
3.9481
Å
Cell c
11.5064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ErCuNi2O7
Ba
2.00 · 15.4%
Er
1.00 · 7.7%
Cu
1.00 · 7.7%
Ni
2.00 · 15.4%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-2.1200
eV/atom
Corrected total energy
-86.4030
eV
Raw total energy
-77.1590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
4.0375
Total magnetisation
3.2371
μB

Additional Information

Prototype ID

ABC2D2E7_8_spg47

Decomposition

Ba3ErNiO6 Ba5Er8Ni4O21 Ba2Cu2O5 Ba4Er(CuO3)3 NiO

Computed at

2023-05-06 13:56:02.775466

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: agm005259267).

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 agm005259267
data_agm005259267
_cell_length_a     3.88380
_cell_length_b     3.94810
_cell_length_c     11.50636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.43430
_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 0.50000 0.18212 1.00000
  Ba2 Ba 0.50000 0.50000 0.81788 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.34371 1.00000
  Ni2 Ni 0.00000 0.00000 0.65629 1.00000
  O1 O 0.50000 0.00000 0.37850 1.00000
  O2 O 0.50000 0.00000 0.62150 1.00000
  O3 O 0.00000 0.50000 0.37830 1.00000
  O4 O 0.00000 0.50000 0.62170 1.00000
  O5 O 0.00000 0.00000 0.16384 1.00000
  O6 O 0.00000 0.00000 0.83616 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
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