NiSb(PO4)2

Alexandria ALEX

Alex-ID: agm005286923 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

NiSb(PO4)2

Alex-ID

agm005286923

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

301.90

Å³

Cell a

6.1483

Cell b

4.9055

Cell c

10.0190

α angle

87.55

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiSb(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0832

eV/atom

Formation energy

-2.1358

eV/atom

Corrected total energy

-172.0434

Raw total energy

-156.4787

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

2.5930

Total magnetisation

3.9948

μB

Additional Information

Prototype ID

ABC2D8_55_spg11

Decomposition

Ni2P2O7 SbPO4 SbPO5

Computed at

2023-05-10 03:10:32.586333

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: agm005286923).

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 agm005286923
data_agm005286923
_cell_length_a     6.14826
_cell_length_b     4.90552
_cell_length_c     10.01899
_cell_angle_alpha  87.55232
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.90129
_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 0.25000 0.57880 0.77547 1.00000
  Ni2 Ni 0.75000 0.42120 0.22453 1.00000
  Sb1 Sb 0.75000 0.06604 0.71904 1.00000
  Sb2 Sb 0.25000 0.93396 0.28096 1.00000
  P1 P 0.75000 0.61485 0.91126 1.00000
  P2 P 0.25000 0.13174 0.59256 1.00000
  P3 P 0.75000 0.86826 0.40744 1.00000
  P4 P 0.25000 0.38515 0.08874 1.00000
  O1 O 0.25000 0.34317 0.94085 1.00000
  O2 O 0.75000 0.30589 0.88543 1.00000
  O3 O 0.94547 0.76796 0.83419 1.00000
  O4 O 0.55453 0.76796 0.83419 1.00000
  O5 O 0.05349 0.27599 0.66344 1.00000
  O6 O 0.44651 0.27599 0.66344 1.00000
  O7 O 0.25000 0.82484 0.61382 1.00000
  O8 O 0.75000 0.78711 0.55881 1.00000
  O9 O 0.25000 0.21289 0.44119 1.00000
  O10 O 0.75000 0.17516 0.38618 1.00000
  O11 O 0.94651 0.72401 0.33656 1.00000
  O12 O 0.55349 0.72401 0.33656 1.00000
  O13 O 0.44547 0.23204 0.16581 1.00000
  O14 O 0.05453 0.23204 0.16581 1.00000
  O15 O 0.25000 0.69411 0.11457 1.00000
  O16 O 0.75000 0.65683 0.05915 1.00000

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