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Y3SeBr7

Alexandria ALEX

Alex-ID: agm005960646 · Space group: P3m1 (#156)

Basic Information

Formula
Y3SeBr7
Alex-ID
agm005960646
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
412.32
ų
Cell a
6.8972
Å
Cell b
8.3083
Å
Cell c
8.3083
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3SeBr7
Y
3.00 · 27.3%
Se
1.00 · 9.1%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-1.8649
eV/atom
Corrected total energy
-55.1042
eV
Raw total energy
-55.1042
eV

Electronic Structure

Indirect band gap
3.1554
eV
Direct band gap
3.1963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_0_spg156

Decomposition

YSeBr YBr3

Computed at

2023-08-12 20:47:35.433372

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: agm005960646).

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 agm005960646
data_agm005960646
_cell_length_a     6.89719
_cell_length_b     8.30833
_cell_length_c     8.30833
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00000
_cell_volume       412.31609
_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
  Y1 Y 0.77611 0.49391 0.50609 1.00000
  Y2 Y 0.77611 0.49391 0.98782 1.00000
  Y3 Y 0.77611 0.01218 0.50609 1.00000
  Se1 Se 0.55353 0.33333 0.66667 1.00000
  Br1 Br 0.01235 0.17284 0.82716 1.00000
  Br2 Br 0.01235 0.17284 0.34568 1.00000
  Br3 Br 0.01651 0.66667 0.33333 1.00000
  Br4 Br 0.55989 0.82636 0.17364 1.00000
  Br5 Br 0.55989 0.34728 0.17364 1.00000
  Br6 Br 0.55989 0.82636 0.65272 1.00000
  Br7 Br 0.01235 0.65432 0.82716 1.00000
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