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Er6AlBi2

Alexandria ALEX

Alex-ID: agm002249786 · Space group: P-62m (#189)

Basic Information

Formula
Er6AlBi2
Alex-ID
agm002249786
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
256.59
ų
Cell a
4.3176
Å
Cell b
8.2840
Å
Cell c
8.2840
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6AlBi2
Al
1.00 · 11.1%
Bi
2.00 · 22.2%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.4519
eV/atom
Corrected total energy
-42.9521
eV
Raw total energy
-42.9521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.4334
Total magnetisation
2.7879
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Er5Bi3 Er2Al Er

Computed at

2018-09-30 05:22:56

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: agm002249786).

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 agm002249786
data_agm002249786
_cell_length_a     4.31757
_cell_length_b     8.28396
_cell_length_c     8.28396
_cell_angle_alpha  120.00027
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.59314
_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
  Al1 Al 0.50000 1.00000 1.00000 1.00000
  Bi1 Bi 0.00000 0.66667 0.33333 1.00000
  Bi2 Bi 0.00000 0.33333 0.66667 1.00000
  Er1 Er 0.50000 0.39682 0.39682 1.00000
  Er2 Er 0.50000 0.60318 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.60318 1.00000
  Er4 Er 0.00000 0.75534 0.75534 1.00000
  Er5 Er 0.00000 0.24466 0.00000 1.00000
  Er6 Er 0.00000 1.00000 0.24466 1.00000
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