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Er8In2Bi

Alexandria ALEX

Alex-ID: agm003533596 · Space group: C2/m (#12)

Basic Information

Formula
Er8In2Bi
Alex-ID
agm003533596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.59
ų
Cell a
5.0366
Å
Cell b
6.9087
Å
Cell c
10.0052
Å
α angle
102.36
°
β angle
104.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8In2Bi
Er
8.00 · 72.7%
In
2.00 · 18.2%
Bi
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.2345
eV/atom
Corrected total energy
-48.5030
eV
Raw total energy
-48.5030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Er2In Er10(InBi)3 Er

Computed at

2022-03-15 10:07:53.089258

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: agm003533596).

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 agm003533596
data_agm003533596
_cell_length_a     5.03656
_cell_length_b     6.90871
_cell_length_c     10.00517
_cell_angle_alpha  102.35567
_cell_angle_beta   104.57801
_cell_angle_gamma  90.00000
_cell_volume       328.59448
_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 0.40666 0.52801 0.81333 1.00000
  Er2 Er 0.65870 0.98404 0.31740 1.00000
  Er3 Er 0.78597 0.68281 0.57194 1.00000
  Er4 Er 0.97381 0.24716 0.94762 1.00000
  Er5 Er 0.21403 0.31719 0.42806 1.00000
  Er6 Er 0.34130 0.01596 0.68260 1.00000
  Er7 Er 0.59334 0.47199 0.18667 1.00000
  Er8 Er 0.02619 0.75284 0.05239 1.00000
  In1 In 0.81431 0.24861 0.62861 1.00000
  In2 In 0.18569 0.75139 0.37139 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
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