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Ba2DyUSe6

Alexandria ALEX

Alex-ID: agm059509028 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ba2DyUSe6
Alex-ID
agm059509028
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
320.80
ų
Cell a
7.6259
Å
Cell b
7.6259
Å
Cell c
7.6259
Å
α angle
61.02
°
β angle
61.02
°
γ angle
61.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2DyUSe6
Ba
2.00 · 20.0%
Dy
1.00 · 10.0%
U
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-1.6828
eV/atom
Corrected total energy
-57.5088
eV
Raw total energy
-57.5088
eV

Electronic Structure

Indirect band gap
0.4986
eV
Direct band gap
0.5050
eV
DOS at Fermi level
0.1794
Total magnetisation
1.0022
μB

Additional Information

Prototype ID

ABC2D6_223_spg8

Decomposition

Ba2DyUSe6

Computed at

2025-01-16 04:10:14

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: agm059509028).

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 agm059509028
data_agm059509028
_cell_length_a     7.62588
_cell_length_b     7.62588
_cell_length_c     7.62588
_cell_angle_alpha  61.02167
_cell_angle_beta   61.02167
_cell_angle_gamma  61.02167
_cell_volume       320.80076
_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 0.44712 0.44712 0.44712 1.00000
  Ba2 Ba 0.94939 0.94939 0.94939 1.00000
  Dy1 Dy 0.18360 0.18360 0.18360 1.00000
  U1 U 0.68241 0.68241 0.68241 1.00000
  Se1 Se 0.43013 0.00432 0.85248 1.00000
  Se2 Se 0.85248 0.43013 0.00432 1.00000
  Se3 Se 0.00432 0.85248 0.43013 1.00000
  Se4 Se 0.51417 0.91769 0.35819 1.00000
  Se5 Se 0.35819 0.51417 0.91769 1.00000
  Se6 Se 0.91769 0.35819 0.51417 1.00000
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