Cs2NiP4(HO2)8

Alexandria ALEX

Alex-ID: agm006304367 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs2NiP4(HO2)8

Alex-ID

agm006304367

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

403.91

Å³

Cell a

7.1753

Cell b

7.5256

Cell c

7.9779

α angle

96.23

β angle

109.35

γ angle

89.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2NiP4(HO2)8

2.00 · 6.5%

1.00 · 3.2%

4.00 · 12.9%

8.00 · 25.8%

16.00 · 51.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.1101

eV/atom

Corrected total energy

-199.7972

Raw total energy

-186.3965

Electronic Structure

Indirect band gap

4.8236

Direct band gap

4.8302

DOS at Fermi level

0.0000

Total magnetisation

2.0644

μB

Additional Information

Prototype ID

AB2C4D8E16_2_spg2

Decomposition

Cs2NiP4(HO2)8

Computed at

2024-11-07 17:25:08.959663

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: agm006304367).

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 agm006304367
data_agm006304367
_cell_length_a     7.17527
_cell_length_b     7.52558
_cell_length_c     7.97795
_cell_angle_alpha  96.23362
_cell_angle_beta   109.34722
_cell_angle_gamma  89.40033
_cell_volume       403.91321
_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 0.40826 0.79614 0.78252 1.00000
  Cs2 Cs 0.59174 0.20386 0.21748 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.73809 0.29631 0.75400 1.00000
  P2 P 0.26191 0.70369 0.24600 1.00000
  P3 P 0.13710 0.24914 0.74109 1.00000
  P4 P 0.86290 0.75086 0.25891 1.00000
  H1 H 0.41183 0.24546 0.59783 1.00000
  H2 H 0.58817 0.75454 0.40217 1.00000
  H3 H 0.22425 0.47379 0.95983 1.00000
  H4 H 0.77575 0.52621 0.04017 1.00000
  H5 H 0.11921 0.19265 0.34400 1.00000
  H6 H 0.88079 0.80735 0.65600 1.00000
  H7 H 0.12626 0.32292 0.19994 1.00000
  H8 H 0.87374 0.67708 0.80006 1.00000
  O1 O 0.75241 0.14672 0.87003 1.00000
  O2 O 0.24759 0.85328 0.12997 1.00000
  O3 O 0.54713 0.27803 0.58454 1.00000
  O4 O 0.45287 0.72197 0.41546 1.00000
  O5 O 0.76599 0.48540 0.85065 1.00000
  O6 O 0.23401 0.51460 0.14935 1.00000
  O7 O 0.90032 0.27179 0.65049 1.00000
  O8 O 0.09968 0.72821 0.34951 1.00000
  O9 O 0.17388 0.12046 0.88146 1.00000
  O10 O 0.82612 0.87954 0.11854 1.00000
  O11 O 0.21036 0.19468 0.58569 1.00000
  O12 O 0.78964 0.80532 0.41431 1.00000
  O13 O 0.22735 0.44024 0.83030 1.00000
  O14 O 0.77265 0.55976 0.16970 1.00000
  O15 O 0.07309 0.20669 0.21491 1.00000
  O16 O 0.92691 0.79331 0.78509 1.00000

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