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DySe3Br5

Alexandria ALEX

Alex-ID: agm072199837 · Space group: P1 (#1)

Basic Information

Formula
DySe3Br5
Alex-ID
agm072199837
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
334.02
ų
Cell a
4.2759
Å
Cell b
7.7555
Å
Cell c
12.4239
Å
α angle
103.82
°
β angle
123.37
°
γ angle
83.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySe3Br5
Dy
1.00 · 11.1%
Se
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.8436
eV/atom
Corrected total energy
-31.0328
eV
Raw total energy
-31.0328
eV

Electronic Structure

Indirect band gap
1.6745
eV
Direct band gap
1.8026
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1272_spg1

Decomposition

SeBr Se DyBr3

Computed at

2024-09-24 22:07:42.217529

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: agm072199837).

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 agm072199837
data_agm072199837
_cell_length_a     4.27587
_cell_length_b     7.75554
_cell_length_c     12.42389
_cell_angle_alpha  103.82347
_cell_angle_beta   123.36830
_cell_angle_gamma  83.57825
_cell_volume       334.01689
_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 0.13305 0.92465 0.99593 1.00000
  Se1 Se 0.06292 0.16966 0.41158 1.00000
  Se2 Se 0.09241 0.21063 0.60657 1.00000
  Se3 Se 0.53934 0.42342 0.55234 1.00000
  Br1 Br 0.58057 0.58616 0.42208 1.00000
  Br2 Br 0.69618 0.17416 0.06725 1.00000
  Br3 Br 0.60131 0.67388 0.94360 1.00000
  Br4 Br 0.55783 0.87649 0.26003 1.00000
  Br5 Br 0.73639 0.96096 0.74062 1.00000
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