Navigation

HEAS Data Platform · Materials Science Database

La2DyScBi4

Alexandria ALEX

Alex-ID: agm004841682 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La2DyScBi4
Alex-ID
agm004841682
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
265.21
ų
Cell a
4.5577
Å
Cell b
7.8860
Å
Cell c
7.8337
Å
α angle
109.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2DyScBi4
La
2.00 · 25.0%
Dy
1.00 · 12.5%
Sc
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.8911
eV/atom
Corrected total energy
-43.4425
eV
Raw total energy
-43.4425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
1.1975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

DyBi LaBi ScBi

Computed at

2022-07-20 02:17:27.374591

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: agm004841682).

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 agm004841682
data_agm004841682
_cell_length_a     4.55775
_cell_length_b     7.88602
_cell_length_c     7.83374
_cell_angle_alpha  109.62385
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.21022
_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
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.23635 0.22769 1.00000
  Bi2 Bi 0.50000 0.76365 0.77231 1.00000
  Bi3 Bi 0.00000 0.24972 0.76769 1.00000
  Bi4 Bi 0.00000 0.75028 0.23231 1.00000
Get direct link