Navigation

HEAS Data Platform · Materials Science Database

DySbBrO2

Alexandria ALEX

Alex-ID: agm002363777 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
DySbBrO2
Alex-ID
agm002363777
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
208.26
ų
Cell a
3.6969
Å
Cell b
7.4134
Å
Cell c
8.0914
Å
α angle
110.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySbBrO2
Sb
2.00 · 20.0%
O
4.00 · 40.0%
Br
2.00 · 20.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2792
eV/atom
Formation energy
-2.2366
eV/atom
Corrected total energy
-62.9970
eV
Raw total energy
-60.1878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1247
eV
DOS at Fermi level
1.8155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_118_spg11

Decomposition

DySb2BrO4 DyBrO Sb

Computed at

2019-02-15 08:16:30

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: agm002363777).

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 agm002363777
data_agm002363777
_cell_length_a     3.69687
_cell_length_b     7.41339
_cell_length_c     8.09140
_cell_angle_alpha  110.09317
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.25818
_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
  Sb1 Sb 0.25000 0.31138 0.55934 1.00000
  Sb2 Sb 0.75000 0.68862 0.44066 1.00000
  O1 O 0.75000 0.57885 0.63641 1.00000
  O2 O 0.25000 0.42115 0.36359 1.00000
  O3 O 0.75000 0.51231 0.13355 1.00000
  O4 O 0.25000 0.48769 0.86645 1.00000
  Br1 Br 0.25000 0.94404 0.16977 1.00000
  Br2 Br 0.75000 0.05596 0.83023 1.00000
  Dy1 Dy 0.25000 0.33685 0.07488 1.00000
  Dy2 Dy 0.75000 0.66315 0.92512 1.00000
Get direct link