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CeNiSe2BrO6

Alexandria ALEX

Alex-ID: agm010901844 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CeNiSe2BrO6
Alex-ID
agm010901844
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
374.81
ų
Cell a
7.1536
Å
Cell b
7.4388
Å
Cell c
8.2300
Å
α angle
86.67
°
β angle
107.12
°
γ angle
116.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNiSe2BrO6
Ce
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
0.0920
eV/atom
Formation energy
-1.7216
eV/atom
Corrected total energy
-138.1164
eV
Raw total energy
-125.3610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.4343
Total magnetisation
6.0602
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

NiSeBr Ce(SeO3)2 CeO2 NiBr2 NiSeO3

Computed at

2024-05-31 23:20:10.434275

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: agm010901844).

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 agm010901844
data_agm010901844
_cell_length_a     7.15364
_cell_length_b     7.43881
_cell_length_c     8.22996
_cell_angle_alpha  86.66755
_cell_angle_beta   107.12076
_cell_angle_gamma  116.02816
_cell_volume       374.80730
_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
  Ce1 Ce 0.82476 0.17552 0.47249 1.00000
  Ce2 Ce 0.17524 0.82448 0.52751 1.00000
  Ni1 Ni 0.16471 0.89689 0.00584 1.00000
  Ni2 Ni 0.83529 0.10311 0.99416 1.00000
  Se1 Se 0.83572 0.52016 0.16556 1.00000
  Se2 Se 0.16428 0.47984 0.83444 1.00000
  Se3 Se 0.69929 0.74339 0.68668 1.00000
  Se4 Se 0.30071 0.25661 0.31332 1.00000
  Br1 Br 0.41943 0.14726 0.84093 1.00000
  Br2 Br 0.58057 0.85274 0.15907 1.00000
  O1 O 0.09276 0.67657 0.82600 1.00000
  O2 O 0.17534 0.48720 0.62612 1.00000
  O3 O 0.45229 0.12510 0.38844 1.00000
  O4 O 0.90724 0.32343 0.17400 1.00000
  O5 O 0.10957 0.12378 0.41695 1.00000
  O6 O 0.16187 0.14555 0.10607 1.00000
  O7 O 0.08723 0.73153 0.20582 1.00000
  O8 O 0.82466 0.51280 0.37388 1.00000
  O9 O 0.91277 0.26847 0.79418 1.00000
  O10 O 0.54771 0.87490 0.61156 1.00000
  O11 O 0.83813 0.85445 0.89393 1.00000
  O12 O 0.89043 0.87622 0.58305 1.00000
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