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Y5Er5Bi6

Alexandria ALEX

Alex-ID: agm017011018 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Y5Er5Bi6
Alex-ID
agm017011018
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
462.18
ų
Cell a
9.1547
Å
Cell b
9.1547
Å
Cell c
6.3748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Er5Bi6
Y
5.00 · 31.3%
Er
5.00 · 31.3%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.6781
eV/atom
Corrected total energy
-89.2646
eV
Raw total energy
-89.2646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
14.8928
Total magnetisation
1.2566
μB

Additional Information

Prototype ID

A5B5C6_1_spg38

Decomposition

Y3Er2Bi3 Er5Bi3

Computed at

2025-02-03 09:44:32

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: agm017011018).

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 agm017011018
data_agm017011018
_cell_length_a     9.15470
_cell_length_b     9.15470
_cell_length_c     6.37483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.10951
_cell_volume       462.17638
_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
  Y1 Y 0.66541 0.33264 0.75000 1.00000
  Y2 Y 0.33264 0.66541 0.75000 1.00000
  Y3 Y 0.33264 0.66541 0.25000 1.00000
  Y4 Y 0.66541 0.33264 0.25000 1.00000
  Y5 Y 0.24186 0.24186 0.00000 1.00000
  Er1 Er 0.99942 0.75638 0.00000 1.00000
  Er2 Er 0.75638 0.99942 0.00000 1.00000
  Er3 Er 0.75839 0.75839 0.50000 1.00000
  Er4 Er 0.99889 0.24208 0.50000 1.00000
  Er5 Er 0.24208 0.99889 0.50000 1.00000
  Bi1 Bi 0.61195 0.61195 0.00000 1.00000
  Bi2 Bi 0.99813 0.38788 0.00000 1.00000
  Bi3 Bi 0.38788 0.99813 0.00000 1.00000
  Bi4 Bi 0.38769 0.38769 0.50000 1.00000
  Bi5 Bi 0.99934 0.61078 0.50000 1.00000
  Bi6 Bi 0.61078 0.99934 0.50000 1.00000
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