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BaCaErTaO6

Alexandria ALEX

Alex-ID: agm011314101 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BaCaErTaO6
Alex-ID
agm011314101
Elements
5
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
288.55
ų
Cell a
5.8724
Å
Cell b
5.8724
Å
Cell c
8.3673
Å
α angle
89.94
°
β angle
89.94
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaErTaO6
Ba
2.00 · 10.0%
Ca
2.00 · 10.0%
Er
2.00 · 10.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-3.5746
eV/atom
Corrected total energy
-171.6719
eV
Raw total energy
-163.2444
eV

Electronic Structure

Indirect band gap
3.7093
eV
Direct band gap
3.7146
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Ca2ErTaO6 Ba2ErTaO6

Computed at

2024-05-05 00:25:05.969656

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: agm011314101).

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 agm011314101
data_agm011314101
_cell_length_a     5.87243
_cell_length_b     5.87243
_cell_length_c     8.36732
_cell_angle_alpha  89.93948
_cell_angle_beta   89.93948
_cell_angle_gamma  89.89112
_cell_volume       288.55004
_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 0.51219 0.48781 0.75000 1.00000
  Ba2 Ba 0.48781 0.51219 0.25000 1.00000
  Ca1 Ca 0.01617 0.98383 0.75000 1.00000
  Ca2 Ca 0.98383 0.01617 0.25000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  O1 O 0.18911 0.78086 0.05220 1.00000
  O2 O 0.30265 0.27611 0.49723 1.00000
  O3 O 0.81089 0.21914 0.94780 1.00000
  O4 O 0.69735 0.72389 0.50277 1.00000
  O5 O 0.27611 0.30265 0.99723 1.00000
  O6 O 0.21914 0.81089 0.44780 1.00000
  O7 O 0.72389 0.69735 0.00277 1.00000
  O8 O 0.78086 0.18911 0.55220 1.00000
  O9 O 0.42819 0.96636 0.73623 1.00000
  O10 O 0.03364 0.57181 0.76377 1.00000
  O11 O 0.57181 0.03364 0.26377 1.00000
  O12 O 0.96636 0.42819 0.23623 1.00000
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