Na5Ni2P2(CO7)2

Alexandria ALEX

Alex-ID: agm005228331 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na5Ni2P2(CO7)2

Alex-ID

agm005228331

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

614.48

Å³

Cell a

6.6248

Cell b

10.2310

Cell c

10.3856

α angle

119.19

β angle

90.00

γ angle

90.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Ni2P2(CO7)2

10.00 · 20.0%

4.00 · 8.0%

28.00 · 56.0%

Energy & Stability

Energy above hull

0.0217

eV/atom

Formation energy

-2.1076

eV/atom

Corrected total energy

-339.0732

Raw total energy

-310.7530

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0106

DOS at Fermi level

23.2271

Total magnetisation

5.8376

μB

Additional Information

Prototype ID

A2B2C2D5E14_42_spg1

Decomposition

NaPO4 Na3NiPCO7 NiCO3

Computed at

2024-10-20 13:42:07

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: agm005228331).

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 agm005228331
data_agm005228331
_cell_length_a     6.62482
_cell_length_b     10.23096
_cell_length_c     10.38561
_cell_angle_alpha  119.19265
_cell_angle_beta   90.00405
_cell_angle_gamma  90.47019
_cell_volume       614.48269
_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 0.48850 0.26918 0.26958 1.00000
  Na2 Na 0.00814 0.26552 0.26867 1.00000
  Na3 Na 0.99969 0.74327 0.24760 1.00000
  Na4 Na 0.50502 0.73657 0.23814 1.00000
  Na5 Na 0.73345 0.91299 0.06684 1.00000
  Na6 Na 0.73633 0.91183 0.56945 1.00000
  Na7 Na 0.26145 0.08009 0.92809 1.00000
  Na8 Na 0.00828 0.26173 0.74626 1.00000
  Na9 Na 0.48656 0.26457 0.74937 1.00000
  Na10 Na 0.97940 0.72645 0.73880 1.00000
  Ni1 Ni 0.75102 0.34770 0.06594 1.00000
  Ni2 Ni 0.25480 0.65094 0.43619 1.00000
  Ni3 Ni 0.74753 0.35212 0.56635 1.00000
  Ni4 Ni 0.25317 0.65123 0.93210 1.00000
  P1 P 0.24851 0.41802 0.06597 1.00000
  P2 P 0.75206 0.57924 0.43002 1.00000
  P3 P 0.24959 0.42330 0.56894 1.00000
  P4 P 0.75149 0.58193 0.93973 1.00000
  C1 C 0.24743 0.93424 0.10257 1.00000
  C2 C 0.24993 0.92940 0.60597 1.00000
  C3 C 0.74650 0.06849 0.39760 1.00000
  C4 C 0.75954 0.07037 0.89255 1.00000
  O1 O 0.74575 0.12571 0.03541 1.00000
  O2 O 0.06520 0.31646 0.05469 1.00000
  O3 O 0.43612 0.32174 0.05410 1.00000
  O4 O 0.75339 0.42688 0.28556 1.00000
  O5 O 0.25006 0.45418 0.43497 1.00000
  O6 O 0.76565 0.54603 0.06985 1.00000
  O7 O 0.24886 0.56943 0.21108 1.00000
  O8 O 0.93802 0.67981 0.44383 1.00000
  O9 O 0.56671 0.67456 0.43708 1.00000
  O10 O 0.24790 0.84810 0.16145 1.00000
  O11 O 0.24537 0.83550 0.65617 1.00000
  O12 O 0.25752 0.86972 0.46321 1.00000
  O13 O 0.74874 0.92537 0.31621 1.00000
  O14 O 0.78163 0.93113 0.80582 1.00000
  O15 O 0.24774 0.07731 0.17616 1.00000
  O16 O 0.24962 0.07112 0.69335 1.00000
  O17 O 0.74605 0.13119 0.54125 1.00000
  O18 O 0.74473 0.15713 0.34069 1.00000
  O19 O 0.74920 0.16655 0.84375 1.00000
  O20 O 0.06054 0.32491 0.55353 1.00000
  O21 O 0.43666 0.32844 0.55799 1.00000
  O22 O 0.74713 0.43425 0.79152 1.00000
  O23 O 0.24510 0.44934 0.93259 1.00000
  O24 O 0.75606 0.54419 0.55975 1.00000
  O25 O 0.24338 0.57173 0.71424 1.00000
  O26 O 0.56088 0.67929 0.96704 1.00000
  O27 O 0.93448 0.68338 0.94996 1.00000
  O28 O 0.24928 0.86703 0.95889 1.00000

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