Navigation

HEAS Data Platform · Materials Science Database

DyBeSi

Alexandria ALEX

Alex-ID: agm005606277 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
DyBeSi
Alex-ID
agm005606277
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
156.85
ų
Cell a
3.8698
Å
Cell b
3.8704
Å
Cell c
12.0920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBeSi
Dy
3.00 · 33.3%
Be
3.00 · 33.3%
Si
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.6578
eV/atom
Corrected total energy
-47.1794
eV
Raw total energy
-47.1794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10787_spg187

Decomposition

DyBeSi

Computed at

2023-06-19 08:03:17.962234

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: agm005606277).

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 agm005606277
data_agm005606277
_cell_length_a     3.86984
_cell_length_b     3.87036
_cell_length_c     12.09204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99564
_cell_volume       156.85327
_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
  Dy1 Dy 0.49458 0.98916 0.00000 1.00000
  Dy2 Dy 0.49474 0.98948 0.66671 1.00000
  Dy3 Dy 0.49476 0.98948 0.33329 1.00000
  Be1 Be 0.16122 0.32244 0.16412 1.00000
  Be2 Be 0.16122 0.32244 0.83588 1.00000
  Be3 Be 0.82830 0.65659 0.50000 1.00000
  Si1 Si 0.82797 0.65593 0.16783 1.00000
  Si2 Si 0.82797 0.65593 0.83217 1.00000
  Si3 Si 0.16151 0.32303 0.50000 1.00000
Get direct link