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Ba6ErCu3O11

Alexandria ALEX

Alex-ID: agm008956401 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba6ErCu3O11
Alex-ID
agm008956401
Elements
4
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
364.61
ų
Cell a
11.3305
Å
Cell b
11.3305
Å
Cell c
8.1524
Å
α angle
79.64
°
β angle
79.64
°
γ angle
20.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6ErCu3O11
Ba
6.00 · 28.6%
Er
1.00 · 4.8%
Cu
3.00 · 14.3%
O
11.00 · 52.4%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-2.4458
eV/atom
Corrected total energy
-134.4811
eV
Raw total energy
-126.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
3.4570
Total magnetisation
0.9522
μB

Additional Information

Prototype ID

AB3C6D11_0_spg8

Decomposition

Ba4Er(CuO3)3 BaO

Computed at

2024-04-14 07:27:28

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: agm008956401).

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 agm008956401
data_agm008956401
_cell_length_a     11.33051
_cell_length_b     11.33051
_cell_length_c     8.15240
_cell_angle_alpha  79.64149
_cell_angle_beta   79.64149
_cell_angle_gamma  20.75335
_cell_volume       364.61267
_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 0.50117 0.50117 0.25202 1.00000
  Ba2 Ba 0.50094 0.50094 0.74677 1.00000
  Ba3 Ba 0.31093 0.31093 0.34394 1.00000
  Ba4 Ba 0.31100 0.31100 0.84534 1.00000
  Ba5 Ba 0.68205 0.68205 0.65877 1.00000
  Ba6 Ba 0.68155 0.68155 0.15962 1.00000
  Er1 Er 0.90256 0.90256 0.04889 1.00000
  Cu1 Cu 0.09871 0.09871 0.95050 1.00000
  Cu2 Cu 0.09850 0.09850 0.45092 1.00000
  Cu3 Cu 0.89363 0.89363 0.55308 1.00000
  O1 O 0.18639 0.18639 0.40815 1.00000
  O2 O 0.18591 0.18591 0.90587 1.00000
  O3 O 0.80254 0.80254 0.59881 1.00000
  O4 O 0.80065 0.80065 0.09951 1.00000
  O5 O 0.01377 0.01377 0.49356 1.00000
  O6 O 0.01437 0.01437 0.99263 1.00000
  O7 O 0.09700 0.09700 0.20222 1.00000
  O8 O 0.09755 0.09755 0.70064 1.00000
  O9 O 0.90118 0.90118 0.77377 1.00000
  O10 O 0.90119 0.90119 0.32487 1.00000
  O11 O 0.41838 0.41838 0.04014 1.00000
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