Na2NiH4(SeO5)2

Alexandria ALEX

Alex-ID: agm005268727 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2NiH4(SeO5)2

Alex-ID

agm005268727

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

224.54

Å³

Cell a

5.2680

Cell b

7.2191

Cell c

7.8544

α angle

127.93

β angle

73.01

γ angle

104.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2NiH4(SeO5)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

10.00 · 52.6%

Energy & Stability

Energy above hull

0.0097

eV/atom

Formation energy

-1.4343

eV/atom

Corrected total energy

-105.1966

Raw total energy

-96.0097

Electronic Structure

Indirect band gap

3.2892

Direct band gap

3.2892

DOS at Fermi level

0.0000

Total magnetisation

1.9032

μB

Additional Information

Prototype ID

AB2C2D4E10_43_spg2

Decomposition

Na2NiH4(SeO5)2

Computed at

2023-05-08 01:22:45.903538

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: agm005268727).

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 agm005268727
data_agm005268727
_cell_length_a     5.26801
_cell_length_b     7.21906
_cell_length_c     7.85442
_cell_angle_alpha  127.92768
_cell_angle_beta   73.00896
_cell_angle_gamma  104.04633
_cell_volume       224.54041
_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
  Na1 Na 0.17089 0.58300 0.32732 1.00000
  Na2 Na 0.82911 0.41700 0.67268 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.90137 0.26545 0.92277 1.00000
  H2 H 0.09863 0.73455 0.07723 1.00000
  H3 H 0.21130 0.25308 0.85139 1.00000
  H4 H 0.78870 0.74692 0.14861 1.00000
  Se1 Se 0.59378 0.87940 0.67335 1.00000
  Se2 Se 0.40622 0.12060 0.32665 1.00000
  O1 O 0.26041 0.80986 0.69810 1.00000
  O2 O 0.73959 0.19014 0.30190 1.00000
  O3 O 0.71421 0.80929 0.80227 1.00000
  O4 O 0.28579 0.19071 0.19773 1.00000
  O5 O 0.65187 0.16962 0.79044 1.00000
  O6 O 0.34813 0.83038 0.20956 1.00000
  O7 O 0.72393 0.71809 0.40732 1.00000
  O8 O 0.27607 0.28191 0.59268 1.00000
  O9 O 0.06435 0.27990 0.97391 1.00000
  O10 O 0.93565 0.72010 0.02609 1.00000

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