Navigation

HEAS Data Platform · Materials Science Database

Li3Ac2DyBi4

Alexandria ALEX

Alex-ID: agm004536712 · Space group: P-4m2 (#115)

Basic Information

Formula
Li3Ac2DyBi4
Alex-ID
agm004536712
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
290.24
ų
Cell a
4.8932
Å
Cell b
4.8932
Å
Cell c
12.1215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac2DyBi4
Li
3.00 · 30.0%
Ac
2.00 · 20.0%
Dy
1.00 · 10.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
-0.6177
eV/atom
Corrected total energy
-40.2628
eV
Raw total energy
-40.2628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.2142
Total magnetisation
0.5761
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Li3AcBi2 AcBi DyBi

Computed at

2022-06-21 07:29:57.786148

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: agm004536712).

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 agm004536712
data_agm004536712
_cell_length_a     4.89325
_cell_length_b     4.89325
_cell_length_c     12.12155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.23661
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.88520 1.00000
  Li3 Li 0.00000 0.50000 0.11480 1.00000
  Ac1 Ac 0.50000 0.00000 0.22571 1.00000
  Ac2 Ac 0.00000 0.50000 0.77429 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.66059 1.00000
  Bi4 Bi 0.00000 0.50000 0.33941 1.00000
Get direct link