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Ba(DySe2)2

Alexandria ALEX

Alex-ID: agm012849599 · Space group: P2/m (#10)

Basic Information

Formula
Ba(DySe2)2
Alex-ID
agm012849599
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
230.27
ų
Cell a
7.0798
Å
Cell b
4.2443
Å
Cell c
8.0096
Å
α angle
90.00
°
β angle
106.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(DySe2)2
Ba
1.00 · 14.3%
Dy
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-1.9395
eV/atom
Corrected total energy
-38.6690
eV
Raw total energy
-38.6690
eV

Electronic Structure

Indirect band gap
1.1380
eV
Direct band gap
1.1380
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_414_spg12

Decomposition

Ba(DySe2)2

Computed at

2025-05-22 19:40:26

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: agm012849599).

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 agm012849599
data_agm012849599
_cell_length_a     7.07980
_cell_length_b     4.24434
_cell_length_c     8.00955
_cell_angle_alpha  90.00000
_cell_angle_beta   106.91325
_cell_angle_gamma  90.00000
_cell_volume       230.26943
_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 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.73175 0.50000 0.71266 1.00000
  Se2 Se 0.23389 0.00000 0.70482 1.00000
  Se3 Se 0.26825 0.50000 0.28734 1.00000
  Se4 Se 0.76611 0.00000 0.29518 1.00000
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