NiAs2Se6(OF)12

Alexandria ALEX

Alex-ID: agm010919583 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

NiAs2Se6(OF)12

Alex-ID

agm010919583

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,135.78

Å³

Cell a

7.0882

Cell b

8.6420

Cell c

18.5542

α angle

90.00

β angle

92.13

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiAs2Se6(OF)12

2.00 · 3.0%

4.00 · 6.1%

12.00 · 18.2%

24.00 · 36.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.7215

eV/atom

Corrected total energy

-338.7568

Raw total energy

-317.5739

Electronic Structure

Indirect band gap

3.1154

Direct band gap

3.1154

DOS at Fermi level

0.0000

Total magnetisation

4.0201

μB

Additional Information

Prototype ID

AB2C6D12E12_2_spg14

Decomposition

SeOF2 Ni(AsO3)2

Computed at

2025-01-14 15:42:14

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: agm010919583).

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 agm010919583
data_agm010919583
_cell_length_a     7.08824
_cell_length_b     8.64201
_cell_length_c     18.55425
_cell_angle_alpha  90.00000
_cell_angle_beta   92.13481
_cell_angle_gamma  90.00000
_cell_volume       1135.78131
_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
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  As1 As 0.03123 0.83789 0.87432 1.00000
  As2 As 0.96877 0.16211 0.12568 1.00000
  As3 As 0.03123 0.66211 0.37432 1.00000
  As4 As 0.96877 0.33789 0.62568 1.00000
  Se1 Se 0.56421 0.48630 0.91024 1.00000
  Se2 Se 0.43579 0.98630 0.58976 1.00000
  Se3 Se 0.48571 0.56492 0.25497 1.00000
  Se4 Se 0.51429 0.43508 0.74503 1.00000
  Se5 Se 0.21566 0.29024 0.86246 1.00000
  Se6 Se 0.51429 0.06492 0.24503 1.00000
  Se7 Se 0.43579 0.51370 0.08976 1.00000
  Se8 Se 0.56421 0.01370 0.41024 1.00000
  Se9 Se 0.78434 0.70976 0.13754 1.00000
  Se10 Se 0.48571 0.93508 0.75497 1.00000
  Se11 Se 0.21566 0.20976 0.36246 1.00000
  Se12 Se 0.78434 0.79024 0.63754 1.00000
  O1 O 0.67284 0.42619 0.82822 1.00000
  O2 O 0.27527 0.55566 0.02574 1.00000
  O3 O 0.57255 0.69313 0.07848 1.00000
  O4 O 0.27527 0.94434 0.52574 1.00000
  O5 O 0.48539 0.11743 0.77757 1.00000
  O6 O 0.70766 0.56385 0.20347 1.00000
  O7 O 0.32716 0.57381 0.17178 1.00000
  O8 O 0.48539 0.38257 0.27757 1.00000
  O9 O 0.93989 0.89634 0.59625 1.00000
  O10 O 0.42745 0.19313 0.42152 1.00000
  O11 O 0.72473 0.44434 0.97426 1.00000
  O12 O 0.06011 0.10366 0.40375 1.00000
  O13 O 0.72473 0.05566 0.47426 1.00000
  O14 O 0.93989 0.60366 0.09625 1.00000
  O15 O 0.32716 0.92619 0.67178 1.00000
  O16 O 0.06011 0.39634 0.90375 1.00000
  O17 O 0.57255 0.80687 0.57848 1.00000
  O18 O 0.29234 0.43615 0.79653 1.00000
  O19 O 0.29234 0.06385 0.29653 1.00000
  O20 O 0.70766 0.93615 0.70347 1.00000
  O21 O 0.51461 0.88257 0.22243 1.00000
  O22 O 0.51461 0.61743 0.72243 1.00000
  O23 O 0.42745 0.30687 0.92152 1.00000
  O24 O 0.67284 0.07381 0.32822 1.00000
  F1 F 0.11023 0.98256 0.93505 1.00000
  F2 F 0.74262 0.25029 0.61925 1.00000
  F3 F 0.89711 0.45236 0.69926 1.00000
  F4 F 0.19751 0.08008 0.12847 1.00000
  F5 F 0.25738 0.74971 0.38075 1.00000
  F6 F 0.10289 0.54764 0.30074 1.00000
  F7 F 0.88977 0.48256 0.56495 1.00000
  F8 F 0.89711 0.04764 0.19926 1.00000
  F9 F 0.94975 0.69232 0.81477 1.00000
  F10 F 0.05025 0.19232 0.68523 1.00000
  F11 F 0.10289 0.95236 0.80074 1.00000
  F12 F 0.05025 0.30768 0.18523 1.00000
  F13 F 0.95910 0.78159 0.45053 1.00000
  F14 F 0.04090 0.28159 0.04947 1.00000
  F15 F 0.94975 0.80768 0.31477 1.00000
  F16 F 0.04090 0.21841 0.54947 1.00000
  F17 F 0.80249 0.91992 0.87153 1.00000
  F18 F 0.25738 0.75029 0.88075 1.00000
  F19 F 0.95910 0.71841 0.95053 1.00000
  F20 F 0.80249 0.58008 0.37153 1.00000
  F21 F 0.19751 0.41992 0.62847 1.00000
  F22 F 0.11023 0.51744 0.43505 1.00000
  F23 F 0.88977 0.01744 0.06495 1.00000
  F24 F 0.74262 0.24971 0.11925 1.00000

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