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DyNiSe2BrO6

Alexandria ALEX

Alex-ID: agm010899667 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
DyNiSe2BrO6
Alex-ID
agm010899667
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
356.16
ų
Cell a
6.8170
Å
Cell b
7.4404
Å
Cell c
8.5822
Å
α angle
74.57
°
β angle
70.79
°
γ angle
60.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNiSe2BrO6
Dy
2.00 · 9.1%
Ni
2.00 · 9.1%
Se
4.00 · 18.2%
Br
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.7627
eV/atom
Corrected total energy
-136.3607
eV
Raw total energy
-123.6053
eV

Electronic Structure

Indirect band gap
3.2999
eV
Direct band gap
3.3604
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9349
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Dy2(SeO3)3 NiBr2 NiSeO3

Computed at

2024-10-01 15:41:43.694665

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: agm010899667).

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 agm010899667
data_agm010899667
_cell_length_a     6.81696
_cell_length_b     7.44036
_cell_length_c     8.58215
_cell_angle_alpha  74.56729
_cell_angle_beta   70.78960
_cell_angle_gamma  60.89153
_cell_volume       356.15894
_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 0.84293 0.32775 0.99880 1.00000
  Dy2 Dy 0.15707 0.67225 0.00120 1.00000
  Ni1 Ni 0.77788 0.39368 0.47577 1.00000
  Ni2 Ni 0.22212 0.60632 0.52423 1.00000
  Se1 Se 0.53519 0.76829 0.17598 1.00000
  Se2 Se 0.82117 0.00670 0.34256 1.00000
  Se3 Se 0.17883 0.99330 0.65744 1.00000
  Se4 Se 0.46481 0.23171 0.82402 1.00000
  Br1 Br 0.80717 0.61518 0.67028 1.00000
  Br2 Br 0.19283 0.38482 0.32972 1.00000
  O1 O 0.86121 0.97512 0.13802 1.00000
  O2 O 0.17501 0.36666 0.91967 1.00000
  O3 O 0.09676 0.86223 0.36608 1.00000
  O4 O 0.13879 0.02488 0.86198 1.00000
  O5 O 0.46873 0.34603 0.61854 1.00000
  O6 O 0.81437 0.25365 0.28339 1.00000
  O7 O 0.18563 0.74635 0.71661 1.00000
  O8 O 0.90324 0.13777 0.63392 1.00000
  O9 O 0.53127 0.65397 0.38146 1.00000
  O10 O 0.45954 0.63333 0.08779 1.00000
  O11 O 0.54046 0.36667 0.91221 1.00000
  O12 O 0.82499 0.63334 0.08033 1.00000
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