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ErBi2RuO8

Alexandria ALEX

Alex-ID: agm004899652 · Space group: P2/m (#10)

Basic Information

Formula
ErBi2RuO8
Alex-ID
agm004899652
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
174.45
ų
Cell a
5.0721
Å
Cell b
5.0971
Å
Cell c
6.7479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErBi2RuO8
Er
1.00 · 8.3%
Bi
2.00 · 16.7%
Ru
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-1.9393
eV/atom
Corrected total energy
-84.5376
eV
Raw total energy
-78.9193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
4.9728
Total magnetisation
0.4273
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Bi4O7 Bi3RuO7 Er5(RuO6)2 RuO4

Computed at

2023-01-06 03:05:35.114482

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: agm004899652).

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 agm004899652
data_agm004899652
_cell_length_a     5.07207
_cell_length_b     5.09714
_cell_length_c     6.74793
_cell_angle_alpha  89.99977
_cell_angle_beta   90.00019
_cell_angle_gamma  89.42387
_cell_volume       174.44579
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.75306 1.00000
  Bi2 Bi 0.50000 0.50000 0.24694 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16732 0.80273 0.22419 1.00000
  O2 O 0.71932 0.76731 1.00000 1.00000
  O3 O 0.83268 0.19726 0.22419 1.00000
  O4 O 0.83268 0.19727 0.77581 1.00000
  O5 O 0.28068 0.23269 0.00000 1.00000
  O6 O 0.16732 0.80274 0.77581 1.00000
  O7 O 0.67855 0.70197 0.50000 1.00000
  O8 O 0.32145 0.29803 0.50000 1.00000
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