Cs2NiH8(SeO6)2

Alexandria ALEX

Alex-ID: agm006299405 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs2NiH8(SeO6)2

Alex-ID

agm006299405

Elements

Sites

100

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,321.90

Å³

Cell a

12.9218

Cell b

12.9218

Cell c

11.7344

α angle

69.21

β angle

110.79

γ angle

132.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2NiH8(SeO6)2

8.00 · 8.0%

4.00 · 4.0%

32.00 · 32.0%

8.00 · 8.0%

48.00 · 48.0%

Energy & Stability

Energy above hull

0.0229

eV/atom

Formation energy

-1.4314

eV/atom

Corrected total energy

-542.7193

Raw total energy

-500.3534

Electronic Structure

Indirect band gap

3.3695

Direct band gap

3.3733

DOS at Fermi level

0.0000

Total magnetisation

8.5610

μB

Additional Information

Prototype ID

AB2C2D8E12_6_spg15

Decomposition

Cs3H(SeO4)2 CsNi2H3(SeO5)2 Cs2NiH12(SeO7)2

Computed at

2025-03-10 02:37:13

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: agm006299405).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006299405
data_agm006299405
_cell_length_a     12.92179
_cell_length_b     12.92179
_cell_length_c     11.73439
_cell_angle_alpha  69.21051
_cell_angle_beta   110.78949
_cell_angle_gamma  132.97001
_cell_volume       1321.89730
_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
  Cs1 Cs 0.14864 0.91233 0.19827 1.00000
  Cs2 Cs 0.08767 0.85136 0.69827 1.00000
  Cs3 Cs 0.85136 0.08767 0.80173 1.00000
  Cs4 Cs 0.91233 0.14864 0.30173 1.00000
  Cs5 Cs 0.36741 0.62600 0.27747 1.00000
  Cs6 Cs 0.37400 0.63259 0.77747 1.00000
  Cs7 Cs 0.63259 0.37400 0.72253 1.00000
  Cs8 Cs 0.62600 0.36741 0.22253 1.00000
  Ni1 Ni 0.74894 0.74894 0.25000 1.00000
  Ni2 Ni 0.25106 0.25106 0.75000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  H1 H 0.23064 0.82626 0.53551 1.00000
  H2 H 0.17374 0.76936 0.03551 1.00000
  H3 H 0.76936 0.17374 0.46449 1.00000
  H4 H 0.82626 0.23064 0.96449 1.00000
  H5 H 0.26685 0.97841 0.47550 1.00000
  H6 H 0.02159 0.73315 0.97550 1.00000
  H7 H 0.73315 0.02159 0.52450 1.00000
  H8 H 0.97841 0.26685 0.02450 1.00000
  H9 H 0.68777 0.28535 0.53458 1.00000
  H10 H 0.71465 0.31223 0.03458 1.00000
  H11 H 0.31223 0.71465 0.46542 1.00000
  H12 H 0.28535 0.68777 0.96542 1.00000
  H13 H 0.53031 0.23904 0.48554 1.00000
  H14 H 0.76096 0.46969 0.98554 1.00000
  H15 H 0.46969 0.76096 0.51446 1.00000
  H16 H 0.23904 0.53031 0.01446 1.00000
  H17 H 0.03270 0.98918 0.32206 1.00000
  H18 H 0.01082 0.96730 0.82206 1.00000
  H19 H 0.96730 0.01082 0.67794 1.00000
  H20 H 0.98918 0.03270 0.17794 1.00000
  H21 H 0.51130 0.46818 0.32284 1.00000
  H22 H 0.53182 0.48870 0.82284 1.00000
  H23 H 0.48870 0.53182 0.67716 1.00000
  H24 H 0.46818 0.51130 0.17716 1.00000
  H25 H 0.84226 0.60276 0.45471 1.00000
  H26 H 0.39724 0.15774 0.95471 1.00000
  H27 H 0.15774 0.39724 0.54529 1.00000
  H28 H 0.60276 0.84226 0.04529 1.00000
  H29 H 0.89257 0.64225 0.33333 1.00000
  H30 H 0.35775 0.10743 0.83333 1.00000
  H31 H 0.10743 0.35775 0.66667 1.00000
  H32 H 0.64225 0.89257 0.16667 1.00000
  Se1 Se 0.28808 0.22700 0.46992 1.00000
  Se2 Se 0.77300 0.71192 0.96992 1.00000
  Se3 Se 0.71192 0.77300 0.53008 1.00000
  Se4 Se 0.22700 0.28808 0.03008 1.00000
  Se5 Se 0.99299 0.51215 0.68590 1.00000
  Se6 Se 0.48785 0.00701 0.18590 1.00000
  Se7 Se 0.00701 0.48785 0.31410 1.00000
  Se8 Se 0.51215 0.99299 0.81410 1.00000
  O1 O 0.06017 0.18692 0.06097 1.00000
  O2 O 0.81308 0.93983 0.56097 1.00000
  O3 O 0.93983 0.81308 0.93903 1.00000
  O4 O 0.18692 0.06017 0.43903 1.00000
  O5 O 0.45722 0.32113 0.44878 1.00000
  O6 O 0.67887 0.54278 0.94878 1.00000
  O7 O 0.54278 0.67887 0.55122 1.00000
  O8 O 0.32113 0.45722 0.05122 1.00000
  O9 O 0.84972 0.46165 0.57250 1.00000
  O10 O 0.53835 0.15028 0.07250 1.00000
  O11 O 0.15028 0.53835 0.42750 1.00000
  O12 O 0.46165 0.84972 0.92750 1.00000
  O13 O 0.13880 0.67805 0.64317 1.00000
  O14 O 0.32195 0.86120 0.14317 1.00000
  O15 O 0.86120 0.32195 0.35683 1.00000
  O16 O 0.67805 0.13880 0.85683 1.00000
  O17 O 0.70867 0.79141 0.37985 1.00000
  O18 O 0.20859 0.29133 0.87985 1.00000
  O19 O 0.29133 0.20859 0.62015 1.00000
  O20 O 0.79141 0.70867 0.12015 1.00000
  O21 O 0.22526 0.31057 0.37946 1.00000
  O22 O 0.68943 0.77474 0.87946 1.00000
  O23 O 0.77474 0.68943 0.62054 1.00000
  O24 O 0.31057 0.22526 0.12054 1.00000
  O25 O 0.04817 0.48055 0.19647 1.00000
  O26 O 0.51945 0.95183 0.69647 1.00000
  O27 O 0.95183 0.51945 0.80353 1.00000
  O28 O 0.48055 0.04817 0.30353 1.00000
  O29 O 0.60003 0.97214 0.22969 1.00000
  O30 O 0.02786 0.39997 0.72969 1.00000
  O31 O 0.39997 0.02786 0.77031 1.00000
  O32 O 0.97214 0.60003 0.27031 1.00000
  O33 O 0.28962 0.91769 0.47871 1.00000
  O34 O 0.08231 0.71038 0.97871 1.00000
  O35 O 0.71038 0.08231 0.52129 1.00000
  O36 O 0.91769 0.28962 0.02129 1.00000
  O37 O 0.58789 0.20898 0.49892 1.00000
  O38 O 0.79102 0.41211 0.99892 1.00000
  O39 O 0.41211 0.79102 0.50108 1.00000
  O40 O 0.20898 0.58789 0.00108 1.00000
  O41 O 0.95356 0.95356 0.25000 1.00000
  O42 O 0.04644 0.04644 0.75000 1.00000
  O43 O 0.54627 0.54627 0.25000 1.00000
  O44 O 0.45373 0.45373 0.75000 1.00000
  O45 O 0.85295 0.66326 0.37198 1.00000
  O46 O 0.33674 0.14705 0.87198 1.00000
  O47 O 0.14705 0.33674 0.62802 1.00000
  O48 O 0.66326 0.85295 0.12802 1.00000

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