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Er8Sn5Bi

Alexandria ALEX

Alex-ID: agm006102483 · Space group: I-4 (#82)

Basic Information

Formula
Er8Sn5Bi
Alex-ID
agm006102483
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
392.69
ų
Cell a
7.9902
Å
Cell b
7.9902
Å
Cell c
7.9902
Å
α angle
109.45
°
β angle
109.52
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Sn5Bi
Er
8.00 · 57.1%
Sn
5.00 · 35.7%
Bi
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.7046
eV/atom
Corrected total energy
-70.2631
eV
Raw total energy
-70.2631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3181
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Er5(SnBi)2 Er5Sn4 Er5Sn3

Computed at

2023-08-11 07:49:08.167954

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: agm006102483).

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 agm006102483
data_agm006102483
_cell_length_a     7.99016
_cell_length_b     7.99016
_cell_length_c     7.99016
_cell_angle_alpha  109.44619
_cell_angle_beta   109.52130
_cell_angle_gamma  109.44618
_cell_volume       392.68536
_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 0.12477 0.75363 0.02388 1.00000
  Er2 Er 0.97612 0.10089 0.72975 1.00000
  Er3 Er 0.76100 0.24678 0.36853 1.00000
  Er4 Er 0.63147 0.39247 0.87825 1.00000
  Er5 Er 0.48578 0.60753 0.23900 1.00000
  Er6 Er 0.62886 0.89911 0.87523 1.00000
  Er7 Er 0.27025 0.24637 0.37114 1.00000
  Er8 Er 0.12175 0.75322 0.51422 1.00000
  Sn1 Sn 0.00467 0.37645 0.12787 1.00000
  Sn2 Sn 0.87213 0.87680 0.24858 1.00000
  Sn3 Sn 0.75142 0.62355 0.62822 1.00000
  Sn4 Sn 0.50000 0.00000 0.50000 1.00000
  Sn5 Sn 0.37178 0.12320 0.99533 1.00000
  Bi1 Bi 0.25000 0.50000 0.75000 1.00000
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