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Er8Bi6Os

Alexandria ALEX

Alex-ID: agm072878469 · Space group: R-3 (#148)

Basic Information

Formula
Er8Bi6Os
Alex-ID
agm072878469
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
459.25
ų
Cell a
8.2330
Å
Cell b
8.2330
Å
Cell c
8.2330
Å
α angle
67.70
°
β angle
67.70
°
γ angle
67.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Bi6Os
Er
8.00 · 53.3%
Bi
6.00 · 40.0%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.5959
eV/atom
Corrected total energy
-79.9563
eV
Raw total energy
-79.9563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.9956
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Er5Bi2Os ErBi ErOs2

Computed at

2024-10-06 00:23:10.901263

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: agm072878469).

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 agm072878469
data_agm072878469
_cell_length_a     8.23296
_cell_length_b     8.23296
_cell_length_c     8.23296
_cell_angle_alpha  67.69806
_cell_angle_beta   67.69806
_cell_angle_gamma  67.69806
_cell_volume       459.24979
_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 0.66524 0.66524 0.66524 1.00000
  Er2 Er 0.33476 0.33476 0.33476 1.00000
  Er3 Er 0.16733 0.67583 0.91700 1.00000
  Er4 Er 0.67583 0.91700 0.16733 1.00000
  Er5 Er 0.91700 0.16733 0.67583 1.00000
  Er6 Er 0.83267 0.32417 0.08300 1.00000
  Er7 Er 0.32417 0.08300 0.83267 1.00000
  Er8 Er 0.08300 0.83267 0.32417 1.00000
  Bi1 Bi 0.92136 0.51403 0.30874 1.00000
  Bi2 Bi 0.51403 0.30874 0.92136 1.00000
  Bi3 Bi 0.30874 0.92136 0.51403 1.00000
  Bi4 Bi 0.07864 0.48597 0.69126 1.00000
  Bi5 Bi 0.48597 0.69126 0.07864 1.00000
  Bi6 Bi 0.69126 0.07864 0.48597 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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