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DyFeSe2BrO6

Alexandria ALEX

Alex-ID: agm010897263 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
DyFeSe2BrO6
Alex-ID
agm010897263
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
360.59
ų
Cell a
6.9889
Å
Cell b
7.2573
Å
Cell c
8.1831
Å
α angle
87.94
°
β angle
108.91
°
γ angle
112.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFeSe2BrO6
Dy
2.00 · 9.1%
Fe
2.00 · 9.1%
Se
4.00 · 18.2%
Br
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.9289
eV/atom
Corrected total energy
-145.3759
eV
Raw total energy
-131.4824
eV

Electronic Structure

Indirect band gap
3.3494
eV
Direct band gap
3.3791
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0722
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Dy11Se16BrO48 Fe7Se4(BrO2)6 SeBr4 Dy3Se2BrO8

Computed at

2024-10-15 19:35:04.730556

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: agm010897263).

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 agm010897263
data_agm010897263
_cell_length_a     6.98893
_cell_length_b     7.25729
_cell_length_c     8.18314
_cell_angle_alpha  87.94125
_cell_angle_beta   108.91003
_cell_angle_gamma  112.61406
_cell_volume       360.59043
_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 0.84094 0.18558 0.46306 1.00000
  Dy2 Dy 0.15906 0.81442 0.53694 1.00000
  Fe1 Fe 0.18995 0.89376 0.02437 1.00000
  Fe2 Fe 0.81005 0.10624 0.97563 1.00000
  Se1 Se 0.83105 0.53161 0.18284 1.00000
  Se2 Se 0.16895 0.46839 0.81716 1.00000
  Se3 Se 0.69827 0.74549 0.67840 1.00000
  Se4 Se 0.30173 0.25451 0.32160 1.00000
  Br1 Br 0.42811 0.15762 0.83459 1.00000
  Br2 Br 0.57189 0.84238 0.16541 1.00000
  O1 O 0.11360 0.68641 0.81021 1.00000
  O2 O 0.17442 0.46814 0.60720 1.00000
  O3 O 0.48640 0.14403 0.38561 1.00000
  O4 O 0.88640 0.31359 0.18979 1.00000
  O5 O 0.11358 0.09885 0.41486 1.00000
  O6 O 0.16783 0.15283 0.10585 1.00000
  O7 O 0.09123 0.72373 0.23051 1.00000
  O8 O 0.82558 0.53186 0.39280 1.00000
  O9 O 0.90877 0.27627 0.76949 1.00000
  O10 O 0.51360 0.85597 0.61439 1.00000
  O11 O 0.83217 0.84717 0.89415 1.00000
  O12 O 0.88642 0.90115 0.58514 1.00000
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