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Dy4BiAuSe2

Alexandria ALEX

Alex-ID: agm004858910 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Dy4BiAuSe2
Alex-ID
agm004858910
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
211.63
ų
Cell a
4.1345
Å
Cell b
7.5608
Å
Cell c
7.1322
Å
α angle
71.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4BiAuSe2
Dy
4.00 · 50.0%
Bi
1.00 · 12.5%
Au
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-1.2496
eV/atom
Corrected total energy
-42.5511
eV
Raw total energy
-42.5511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
3.9529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Dy6AuSe5 DyAu DyBi

Computed at

2022-07-20 10:40:32.041325

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: agm004858910).

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 agm004858910
data_agm004858910
_cell_length_a     4.13453
_cell_length_b     7.56080
_cell_length_c     7.13217
_cell_angle_alpha  71.65762
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99968
_cell_volume       211.62692
_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 0.00000 0.76632 0.73549 1.00000
  Dy2 Dy 1.00000 0.23368 0.26451 1.00000
  Dy3 Dy 0.50000 0.75786 0.26003 1.00000
  Dy4 Dy 0.50000 0.24214 0.73997 1.00000
  Bi1 Bi 0.50000 0.50000 1.00000 1.00000
  Au1 Au 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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