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Er5Bi5Sb

Alexandria ALEX

Alex-ID: agm003674028 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er5Bi5Sb
Alex-ID
agm003674028
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.57
ų
Cell a
6.1675
Å
Cell b
7.6343
Å
Cell c
8.7731
Å
α angle
107.21
°
β angle
90.00
°
γ angle
113.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Bi5Sb
Er
5.00 · 45.5%
Bi
5.00 · 45.5%
Sb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-0.6373
eV/atom
Corrected total energy
-53.3517
eV
Raw total energy
-53.3517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Er4Bi3Sb ErBi Bi

Computed at

2022-04-09 16:33:48.821825

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: agm003674028).

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 agm003674028
data_agm003674028
_cell_length_a     6.16753
_cell_length_b     7.63433
_cell_length_c     8.77307
_cell_angle_alpha  107.21169
_cell_angle_beta   90.00000
_cell_angle_gamma  113.82435
_cell_volume       357.56538
_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 0.83075 0.66150 0.15909 1.00000
  Er2 Er 0.83377 0.66754 0.67169 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.16623 0.33246 0.32831 1.00000
  Er5 Er 0.16925 0.33850 0.84091 1.00000
  Bi1 Bi 0.66090 0.32179 0.34126 1.00000
  Bi2 Bi 0.65429 0.30858 0.80973 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.34571 0.69142 0.19027 1.00000
  Bi5 Bi 0.33910 0.67821 0.65874 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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