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BaSrErMoO6

Alexandria ALEX

Alex-ID: agm011459967 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BaSrErMoO6
Alex-ID
agm011459967
Elements
5
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
295.74
ų
Cell a
5.9085
Å
Cell b
5.9085
Å
Cell c
8.4730
Å
α angle
89.92
°
β angle
89.92
°
γ angle
88.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrErMoO6
Ba
2.00 · 10.0%
Sr
2.00 · 10.0%
Er
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-3.1286
eV/atom
Corrected total energy
-160.0824
eV
Raw total energy
-144.5930
eV

Electronic Structure

Indirect band gap
1.0115
eV
Direct band gap
1.0115
eV
DOS at Fermi level
-0.0104
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Sr2ErMoO6 Ba2ErMoO6

Computed at

2024-05-15 05:55:58.839254

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: agm011459967).

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 agm011459967
data_agm011459967
_cell_length_a     5.90853
_cell_length_b     5.90853
_cell_length_c     8.47303
_cell_angle_alpha  89.92255
_cell_angle_beta   89.92255
_cell_angle_gamma  88.90734
_cell_volume       295.74487
_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 0.99022 0.00978 0.25000 1.00000
  Ba2 Ba 0.00978 0.99022 0.75000 1.00000
  Sr1 Sr 0.48723 0.51277 0.25000 1.00000
  Sr2 Sr 0.51277 0.48723 0.75000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  O1 O 0.23700 0.20205 0.00078 1.00000
  O2 O 0.27445 0.70386 0.53342 1.00000
  O3 O 0.76300 0.79795 0.99922 1.00000
  O4 O 0.72555 0.29614 0.46658 1.00000
  O5 O 0.29614 0.72555 0.96658 1.00000
  O6 O 0.20205 0.23700 0.50078 1.00000
  O7 O 0.70386 0.27445 0.03342 1.00000
  O8 O 0.79795 0.76300 0.49922 1.00000
  O9 O 0.47593 0.95552 0.23959 1.00000
  O10 O 0.04448 0.52407 0.26041 1.00000
  O11 O 0.52407 0.04448 0.76041 1.00000
  O12 O 0.95552 0.47593 0.73959 1.00000
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