CaNi2Se3(BrO4)2

Alexandria ALEX

Alex-ID: agm010738641 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

CaNi2Se3(BrO4)2

Alex-ID

agm010738641

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,118.43

Å³

Cell a

6.5234

Cell b

8.7260

Cell c

20.1969

α angle

90.00

β angle

103.39

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaNi2Se3(BrO4)2

4.00 · 6.3%

8.00 · 12.5%

12.00 · 18.8%

8.00 · 12.5%

32.00 · 50.0%

Energy & Stability

Energy above hull

0.0331

eV/atom

Formation energy

-1.3520

eV/atom

Corrected total energy

-354.7419

Raw total energy

-314.9567

Electronic Structure

Indirect band gap

2.5200

Direct band gap

2.5688

DOS at Fermi level

0.0000

Total magnetisation

16.3410

μB

Additional Information

Prototype ID

AB2C2D3E8_19_spg14

Decomposition

CaSe2O5 NiBr2 NiSeO3

Computed at

2025-02-01 16:07:31

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: agm010738641).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010738641
data_agm010738641
_cell_length_a     6.52342
_cell_length_b     8.72598
_cell_length_c     20.19687
_cell_angle_alpha  90.00000
_cell_angle_beta   103.38729
_cell_angle_gamma  90.00000
_cell_volume       1118.43142
_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
  Ca1 Ca 0.03201 0.02239 0.27391 1.00000
  Ca2 Ca 0.96799 0.97761 0.72609 1.00000
  Ca3 Ca 0.96799 0.52239 0.22609 1.00000
  Ca4 Ca 0.03201 0.47761 0.77391 1.00000
  Ni1 Ni 0.29481 0.66316 0.68038 1.00000
  Ni2 Ni 0.70519 0.16316 0.81962 1.00000
  Ni3 Ni 0.56672 0.36481 0.67538 1.00000
  Ni4 Ni 0.43328 0.63519 0.32462 1.00000
  Ni5 Ni 0.70519 0.33684 0.31962 1.00000
  Ni6 Ni 0.29481 0.83684 0.18038 1.00000
  Ni7 Ni 0.43328 0.86481 0.82462 1.00000
  Ni8 Ni 0.56672 0.13519 0.17538 1.00000
  Se1 Se 0.59517 0.98446 0.34633 1.00000
  Se2 Se 0.93443 0.67964 0.37564 1.00000
  Se3 Se 0.93443 0.82036 0.87564 1.00000
  Se4 Se 0.24109 0.19213 0.87022 1.00000
  Se5 Se 0.06557 0.32036 0.62436 1.00000
  Se6 Se 0.75891 0.69213 0.62978 1.00000
  Se7 Se 0.40483 0.01554 0.65367 1.00000
  Se8 Se 0.06557 0.17964 0.12436 1.00000
  Se9 Se 0.75891 0.80787 0.12978 1.00000
  Se10 Se 0.40483 0.48446 0.15367 1.00000
  Se11 Se 0.24109 0.30787 0.37022 1.00000
  Se12 Se 0.59517 0.51554 0.84633 1.00000
  Br1 Br 0.42839 0.28084 0.55479 1.00000
  Br2 Br 0.83846 0.23695 0.94086 1.00000
  Br3 Br 0.57161 0.71916 0.44521 1.00000
  Br4 Br 0.42839 0.21916 0.05479 1.00000
  Br5 Br 0.57161 0.78084 0.94521 1.00000
  Br6 Br 0.83846 0.26305 0.44086 1.00000
  Br7 Br 0.16154 0.76305 0.05914 1.00000
  Br8 Br 0.16154 0.73695 0.55914 1.00000
  O1 O 0.69637 0.61805 0.14021 1.00000
  O2 O 0.87875 0.35014 0.67097 1.00000
  O3 O 0.30363 0.38195 0.85979 1.00000
  O4 O 0.73793 0.92051 0.81759 1.00000
  O5 O 0.98812 0.81082 0.19703 1.00000
  O6 O 0.41468 0.63280 0.79266 1.00000
  O7 O 0.41468 0.86720 0.29266 1.00000
  O8 O 0.40943 0.40021 0.32733 1.00000
  O9 O 0.58532 0.36720 0.20734 1.00000
  O10 O 0.98812 0.68918 0.69703 1.00000
  O11 O 0.33652 0.89085 0.71313 1.00000
  O12 O 0.26207 0.42051 0.68241 1.00000
  O13 O 0.01188 0.18918 0.80297 1.00000
  O14 O 0.13727 0.37026 0.15601 1.00000
  O15 O 0.58532 0.13280 0.70734 1.00000
  O16 O 0.33652 0.60915 0.21313 1.00000
  O17 O 0.66348 0.39085 0.78687 1.00000
  O18 O 0.13727 0.12974 0.65601 1.00000
  O19 O 0.73793 0.57949 0.31759 1.00000
  O20 O 0.12125 0.85014 0.82903 1.00000
  O21 O 0.26207 0.07949 0.18241 1.00000
  O22 O 0.59057 0.90021 0.17267 1.00000
  O23 O 0.12125 0.64986 0.32903 1.00000
  O24 O 0.87875 0.14986 0.17097 1.00000
  O25 O 0.86273 0.87026 0.34399 1.00000
  O26 O 0.01188 0.31082 0.30297 1.00000
  O27 O 0.69637 0.88195 0.64021 1.00000
  O28 O 0.30363 0.11805 0.35979 1.00000
  O29 O 0.40943 0.09979 0.82733 1.00000
  O30 O 0.86273 0.62974 0.84399 1.00000
  O31 O 0.59057 0.59979 0.67267 1.00000
  O32 O 0.66348 0.10915 0.28687 1.00000

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