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BaErMgTaO6

Alexandria ALEX

Alex-ID: agm002174792 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
BaErMgTaO6
Alex-ID
agm002174792
Elements
5
Sites
10
Space group
F-43m (#216)
Crystal system
cubic
Volume
130.12
ų
Cell a
5.6880
Å
Cell b
5.6879
Å
Cell c
5.6878
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaErMgTaO6
Mg
1.00 · 10.0%
Er
1.00 · 10.0%
Ba
1.00 · 10.0%
O
6.00 · 60.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2696
eV/atom
Formation energy
-3.2750
eV/atom
Corrected total energy
-82.4323
eV
Raw total energy
-78.2186
eV

Electronic Structure

Indirect band gap
3.1528
eV
Direct band gap
3.1528
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

Er3TaO7 Ba3MgTa2O9 MgO

Computed at

2018-06-08 22:01:20

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: agm002174792).

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 agm002174792
data_agm002174792
_cell_length_a     5.68798
_cell_length_b     5.68786
_cell_length_c     5.68783
_cell_angle_alpha  59.99860
_cell_angle_beta   59.99915
_cell_angle_gamma  59.99933
_cell_volume       130.11545
_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
  Mg1 Mg 1.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24993 0.25012 0.25002 1.00000
  Ba1 Ba 0.75001 0.75000 0.74999 1.00000
  O1 O 0.74693 0.74685 0.25311 1.00000
  O2 O 0.74692 0.25310 0.74688 1.00000
  O3 O 0.74690 0.25310 0.25310 1.00000
  O4 O 0.25311 0.74686 0.74692 1.00000
  O5 O 0.25310 0.74685 0.25311 1.00000
  O6 O 0.25310 0.25310 0.74688 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
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