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YSbBrO2

Alexandria ALEX

Alex-ID: agm002363786 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
YSbBrO2
Alex-ID
agm002363786
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
210.75
ų
Cell a
3.7126
Å
Cell b
7.5069
Å
Cell c
8.0802
Å
α angle
110.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSbBrO2
Y
2.00 · 20.0%
Sb
2.00 · 20.0%
O
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2772
eV/atom
Formation energy
-2.2173
eV/atom
Corrected total energy
-66.5228
eV
Raw total energy
-63.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1174
eV
DOS at Fermi level
1.7232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_118_spg11

Decomposition

YSb2BrO4 YBrO Sb

Computed at

2019-02-15 08:54:03

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: agm002363786).

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 agm002363786
data_agm002363786
_cell_length_a     3.71263
_cell_length_b     7.50691
_cell_length_c     8.08018
_cell_angle_alpha  110.63352
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.75217
_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 0.25000 0.33796 0.07400 1.00000
  Y2 Y 0.75000 0.66204 0.92600 1.00000
  Sb1 Sb 0.25000 0.31230 0.55915 1.00000
  Sb2 Sb 0.75000 0.68770 0.44085 1.00000
  O1 O 0.75000 0.58073 0.63674 1.00000
  O2 O 0.25000 0.41927 0.36326 1.00000
  O3 O 0.75000 0.51324 0.13538 1.00000
  O4 O 0.25000 0.48676 0.86462 1.00000
  Br1 Br 0.25000 0.94139 0.16852 1.00000
  Br2 Br 0.75000 0.05861 0.83148 1.00000
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