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Er5CoBi2

Alexandria ALEX

Alex-ID: agm005285151 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Er5CoBi2
Alex-ID
agm005285151
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
864.03
ų
Cell a
7.9500
Å
Cell b
8.7995
Å
Cell c
12.3510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5CoBi2
Er
20.00 · 62.5%
Co
4.00 · 12.5%
Bi
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5436
eV/atom
Corrected total energy
-168.1966
eV
Raw total energy
-168.1966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0748
eV
DOS at Fermi level
21.2431
Total magnetisation
0.0065
μB

Additional Information

Prototype ID

AB2C5_36_spg62

Decomposition

Er5CoBi2

Computed at

2024-10-04 08:37:38

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: agm005285151).

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 agm005285151
data_agm005285151
_cell_length_a     7.95000
_cell_length_b     8.79955
_cell_length_c     12.35095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       864.02817
_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 0.65389 0.75000 0.69945 1.00000
  Er2 Er 0.34611 0.25000 0.30055 1.00000
  Er3 Er 0.15389 0.25000 0.80055 1.00000
  Er4 Er 0.84611 0.75000 0.19945 1.00000
  Er5 Er 0.11499 0.75000 0.81289 1.00000
  Er6 Er 0.88501 0.25000 0.18711 1.00000
  Er7 Er 0.61499 0.25000 0.68711 1.00000
  Er8 Er 0.38501 0.75000 0.31289 1.00000
  Er9 Er 0.55504 0.75000 0.99748 1.00000
  Er10 Er 0.44496 0.25000 0.00252 1.00000
  Er11 Er 0.05504 0.25000 0.50252 1.00000
  Er12 Er 0.94496 0.75000 0.49748 1.00000
  Er13 Er 0.82636 0.46032 0.93664 1.00000
  Er14 Er 0.17364 0.53968 0.06336 1.00000
  Er15 Er 0.32636 0.53968 0.56336 1.00000
  Er16 Er 0.17364 0.96032 0.06336 1.00000
  Er17 Er 0.67364 0.46032 0.43664 1.00000
  Er18 Er 0.82636 0.03968 0.93664 1.00000
  Er19 Er 0.67364 0.03968 0.43664 1.00000
  Er20 Er 0.32636 0.96032 0.56336 1.00000
  Co1 Co 0.93078 0.75000 0.99168 1.00000
  Co2 Co 0.06922 0.25000 0.00832 1.00000
  Co3 Co 0.43078 0.25000 0.50832 1.00000
  Co4 Co 0.56922 0.75000 0.49168 1.00000
  Bi1 Bi 0.93061 0.00937 0.67336 1.00000
  Bi2 Bi 0.06939 0.99063 0.32664 1.00000
  Bi3 Bi 0.43061 0.99063 0.82664 1.00000
  Bi4 Bi 0.06939 0.50937 0.32664 1.00000
  Bi5 Bi 0.56939 0.00937 0.17336 1.00000
  Bi6 Bi 0.93061 0.49063 0.67336 1.00000
  Bi7 Bi 0.56939 0.49063 0.17336 1.00000
  Bi8 Bi 0.43061 0.50937 0.82664 1.00000
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