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Er5Bi5C

Alexandria ALEX

Alex-ID: agm003673765 · Space group: C2/m (#12)

Basic Information

Formula
Er5Bi5C
Alex-ID
agm003673765
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.65
ų
Cell a
6.0126
Å
Cell b
7.1011
Å
Cell c
9.1589
Å
α angle
113.65
°
β angle
90.00
°
γ angle
115.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Bi5C
Er
5.00 · 45.5%
Bi
5.00 · 45.5%
C
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2811
eV/atom
Formation energy
-0.4566
eV/atom
Corrected total energy
-56.4658
eV
Raw total energy
-56.4658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
4.1306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_38_spg12

Decomposition

ErBi C

Computed at

2022-04-09 10:39:47.602520

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: agm003673765).

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 agm003673765
data_agm003673765
_cell_length_a     6.01256
_cell_length_b     7.10113
_cell_length_c     9.15889
_cell_angle_alpha  113.65127
_cell_angle_beta   90.00000
_cell_angle_gamma  115.04642
_cell_volume       317.64958
_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 0.85475 0.70950 0.10134 1.00000
  Er2 Er 0.84907 0.69814 0.72462 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.15093 0.30186 0.27538 1.00000
  Er5 Er 0.14525 0.29050 0.89866 1.00000
  Bi1 Bi 0.71529 0.43059 0.33614 1.00000
  Bi2 Bi 0.61366 0.22732 0.76204 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.38634 0.77268 0.23796 1.00000
  Bi5 Bi 0.28471 0.56941 0.66386 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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