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BaSrErRuO6

Alexandria ALEX

Alex-ID: agm011607997 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
BaSrErRuO6
Alex-ID
agm011607997
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
288.63
ų
Cell a
5.8882
Å
Cell b
5.8998
Å
Cell c
10.1673
Å
α angle
54.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrErRuO6
Ba
2.00 · 10.0%
Sr
2.00 · 10.0%
Er
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-2.8585
eV/atom
Corrected total energy
-151.5696
eV
Raw total energy
-143.1421
eV

Electronic Structure

Indirect band gap
0.2005
eV
Direct band gap
0.2005
eV
DOS at Fermi level
1.9833
Total magnetisation
6.0173
μB

Additional Information

Prototype ID

ABCDE6_48_spg7

Decomposition

Sr2ErRuO6 Ba2ErRuO6

Computed at

2024-04-10 08:12:55.262528

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: agm011607997).

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 agm011607997
data_agm011607997
_cell_length_a     5.88822
_cell_length_b     5.89984
_cell_length_c     10.16732
_cell_angle_alpha  54.80221
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.62997
_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 0.74315 0.24815 0.25060 1.00000
  Ba2 Ba 0.25685 0.24815 0.75060 1.00000
  Sr1 Sr 0.77149 0.75856 0.74899 1.00000
  Sr2 Sr 0.22851 0.75856 0.24899 1.00000
  Er1 Er 0.74659 0.49993 0.50052 1.00000
  Er2 Er 0.25341 0.49993 0.00052 1.00000
  Ru1 Ru 0.75043 0.99995 0.99981 1.00000
  Ru2 Ru 0.24957 0.99995 0.49981 1.00000
  O1 O 0.50720 0.18184 0.53078 1.00000
  O2 O 0.49280 0.18184 0.03078 1.00000
  O3 O 0.00163 0.79790 0.47499 1.00000
  O4 O 0.99837 0.79790 0.97499 1.00000
  O5 O 0.02016 0.21997 0.52444 1.00000
  O6 O 0.97984 0.21997 0.02444 1.00000
  O7 O 0.46400 0.77376 0.46934 1.00000
  O8 O 0.53600 0.77376 0.96934 1.00000
  O9 O 0.23917 0.72220 0.73609 1.00000
  O10 O 0.76083 0.72220 0.23609 1.00000
  O11 O 0.25299 0.29774 0.26444 1.00000
  O12 O 0.74701 0.29774 0.76444 1.00000
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