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Y3Er3Bi2Ru

Alexandria ALEX

Alex-ID: agm033137017 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Y3Er3Bi2Ru
Alex-ID
agm033137017
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
251.80
ų
Cell a
8.3238
Å
Cell b
8.3238
Å
Cell c
4.1965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er3Bi2Ru
Y
3.00 · 33.3%
Er
3.00 · 33.3%
Bi
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.5864
eV/atom
Corrected total energy
-55.3929
eV
Raw total energy
-55.3928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3683
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Er3Ru Y5Bi3 Er5Bi2Ru Er5Ru2

Computed at

2025-02-03 09:29:28

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: agm033137017).

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 agm033137017
data_agm033137017
_cell_length_a     8.32379
_cell_length_b     8.32379
_cell_length_c     4.19649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       251.80186
_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 0.39240 0.00000 0.00000 1.00000
  Y2 Y 0.60760 0.60760 0.00000 1.00000
  Y3 Y 0.00000 0.39240 0.00000 1.00000
  Er1 Er 0.00000 0.76821 0.50000 1.00000
  Er2 Er 0.23179 0.23179 0.50000 1.00000
  Er3 Er 0.76821 0.00000 0.50000 1.00000
  Bi1 Bi 0.66667 0.33333 0.50000 1.00000
  Bi2 Bi 0.33333 0.66667 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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