Navigation

HEAS Data Platform · Materials Science Database

YTiSeBr2

Alexandria ALEX

Alex-ID: agm001686527 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YTiSeBr2
Alex-ID
agm001686527
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
166.73
ų
Cell a
5.5030
Å
Cell b
5.5030
Å
Cell c
5.5057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTiSeBr2
Y
1.00 · 20.0%
Se
1.00 · 20.0%
Br
2.00 · 40.0%
Ti
1.00 · 20.0%

Energy & Stability

Energy above hull
1.1891
eV/atom
Formation energy
-0.3871
eV/atom
Corrected total energy
-23.1300
eV
Raw total energy
-23.1300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7921
Total magnetisation
0.1303
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ti5Se4 Ti2Se Y5Se6 YBr3

Computed at

2020-02-06 01:08:15

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: agm001686527).

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 agm001686527
data_agm001686527
_cell_length_a     5.50303
_cell_length_b     5.50303
_cell_length_c     5.50568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.73060
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
Get direct link