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BaLi2DyBi2

Alexandria ALEX

Alex-ID: agm047400276 · Space group: P-3m1 (#164)

Basic Information

Formula
BaLi2DyBi2
Alex-ID
agm047400276
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
172.74
ų
Cell a
4.9532
Å
Cell b
4.9532
Å
Cell c
8.1301
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2DyBi2
Ba
1.00 · 16.7%
Li
2.00 · 33.3%
Dy
1.00 · 16.7%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.7190
eV/atom
Corrected total energy
-22.4302
eV
Raw total energy
-22.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2627
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Li3DyBi2 Ba(Li2Bi)2 Dy5Bi3 BaLiBi

Computed at

2025-04-16 02:05:11

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: agm047400276).

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 agm047400276
data_agm047400276
_cell_length_a     4.95324
_cell_length_b     4.95324
_cell_length_c     8.13007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.74393
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.33333 0.66667 0.82189 1.00000
  Li2 Li 0.66667 0.33333 0.17811 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33333 0.66667 0.21568 1.00000
  Bi2 Bi 0.66667 0.33333 0.78432 1.00000
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