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Li2(DyBi)5

Alexandria ALEX

Alex-ID: agm003374412 · Space group: C2/m (#12)

Basic Information

Formula
Li2(DyBi)5
Alex-ID
agm003374412
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.16
ų
Cell a
4.4220
Å
Cell b
7.6835
Å
Cell c
12.2128
Å
α angle
113.22
°
β angle
90.00
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(DyBi)5
Li
2.00 · 16.7%
Dy
5.00 · 41.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.6093
eV/atom
Corrected total energy
-53.5629
eV
Raw total energy
-53.5629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.6848
Total magnetisation
1.4406
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Dy5Bi3 Li3DyBi2 DyBi

Computed at

2022-02-08 19:10:50.581644

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: agm003374412).

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 agm003374412
data_agm003374412
_cell_length_a     4.42204
_cell_length_b     7.68348
_cell_length_c     12.21284
_cell_angle_alpha  113.22197
_cell_angle_beta   90.00000
_cell_angle_gamma  106.72408
_cell_volume       362.15642
_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
  Li1 Li 0.06905 0.13811 0.79103 1.00000
  Li2 Li 0.93095 0.86189 0.20897 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.65642 0.31283 0.02542 1.00000
  Dy3 Dy 0.71646 0.43292 0.33915 1.00000
  Dy4 Dy 0.28354 0.56708 0.66085 1.00000
  Dy5 Dy 0.34358 0.68717 0.97458 1.00000
  Bi1 Bi 0.10550 0.21100 0.41440 1.00000
  Bi2 Bi 0.69345 0.38689 0.78420 1.00000
  Bi3 Bi 0.30655 0.61311 0.21580 1.00000
  Bi4 Bi 0.89450 0.78900 0.58560 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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