NiSn3(PO4)4

Alexandria ALEX

Alex-ID: agm005242347 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

NiSn3(PO4)4

Alex-ID

agm005242347

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

318.96

Å³

Cell a

6.1270

Cell b

5.0702

Cell c

10.2674

α angle

89.72

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiSn3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.1060

eV/atom

Formation energy

-2.2667

eV/atom

Corrected total energy

-173.1643

Raw total energy

-159.7636

Electronic Structure

Indirect band gap

0.7246

Direct band gap

1.4934

DOS at Fermi level

-0.0835

Total magnetisation

1.9995

μB

Additional Information

Prototype ID

AB3C4D16_3_spg6

Decomposition

SnP2O7 SnO2 Ni

Computed at

2023-05-09 23:18:40.032587

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: agm005242347).

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 agm005242347
data_agm005242347
_cell_length_a     6.12701
_cell_length_b     5.07020
_cell_length_c     10.26743
_cell_angle_alpha  89.71816
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.95545
_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 0.50000 0.92560 0.27148 1.00000
  Sn1 Sn 0.50000 0.56592 0.78403 1.00000
  Sn2 Sn 0.00000 0.43037 0.21759 1.00000
  Sn3 Sn 0.00000 0.06410 0.71526 1.00000
  P1 P 0.00000 0.86497 0.39028 1.00000
  P2 P 0.00000 0.58539 0.92160 1.00000
  P3 P 0.50000 0.39671 0.09513 1.00000
  P4 P 0.50000 0.15380 0.59133 1.00000
  O1 O 0.00000 0.80215 0.53315 1.00000
  O2 O 0.80219 0.72726 0.31712 1.00000
  O3 O 0.19781 0.72726 0.31712 1.00000
  O4 O 0.50000 0.87691 0.65636 1.00000
  O5 O 0.50000 0.69203 0.11364 1.00000
  O6 O 0.79837 0.71695 0.84951 1.00000
  O7 O 0.20163 0.71695 0.84951 1.00000
  O8 O 0.00000 0.68482 0.06448 1.00000
  O9 O 0.50000 0.32387 0.94725 1.00000
  O10 O 0.30162 0.24981 0.16455 1.00000
  O11 O 0.69838 0.24981 0.16455 1.00000
  O12 O 0.00000 0.28892 0.91698 1.00000
  O13 O 0.00000 0.16884 0.36764 1.00000
  O14 O 0.30775 0.32659 0.65304 1.00000
  O15 O 0.69225 0.32659 0.65304 1.00000
  O16 O 0.50000 0.13438 0.44539 1.00000

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