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Li2NiSn(PO4)2

Alexandria ALEX

Alex-ID: agm005267641 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Li2NiSn(PO4)2
Alex-ID
agm005267641
Elements
5
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
340.50
ų
Cell a
6.2770
Å
Cell b
4.8406
Å
Cell c
11.2104
Å
α angle
88.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NiSn(PO4)2
Li
4.00 · 14.3%
Ni
2.00 · 7.1%
Sn
2.00 · 7.1%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-2.3048
eV/atom
Corrected total energy
-192.7336
eV
Raw total energy
-177.1689
eV

Electronic Structure

Indirect band gap
2.6606
eV
Direct band gap
2.7446
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9449
μB

Additional Information

Prototype ID

ABC2D2E8_12_spg1

Decomposition

LiSn2(PO4)3 Li3PO4 Ni

Computed at

2023-05-11 09:54:36.986186

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: agm005267641).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005267641
data_agm005267641
_cell_length_a     6.27698
_cell_length_b     4.84058
_cell_length_c     11.21037
_cell_angle_alpha  88.50411
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.50180
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.75000 0.56746 0.79467 1.00000
  Ni2 Ni 0.25000 0.43254 0.20533 1.00000
  Sn1 Sn 0.25000 0.02783 0.72480 1.00000
  Sn2 Sn 0.75000 0.97217 0.27520 1.00000
  P1 P 0.25000 0.58702 0.92500 1.00000
  P2 P 0.75000 0.16442 0.62700 1.00000
  P3 P 0.25000 0.83558 0.37300 1.00000
  P4 P 0.75000 0.41298 0.07500 1.00000
  O1 O 0.75000 0.31112 0.94473 1.00000
  O2 O 0.25000 0.26962 0.91342 1.00000
  O3 O 0.05000 0.72778 0.86280 1.00000
  O4 O 0.45000 0.72778 0.86280 1.00000
  O5 O 0.55404 0.31381 0.68587 1.00000
  O6 O 0.94596 0.31381 0.68587 1.00000
  O7 O 0.75000 0.85067 0.64852 1.00000
  O8 O 0.25000 0.74681 0.50668 1.00000
  O9 O 0.75000 0.25319 0.49332 1.00000
  O10 O 0.25000 0.14933 0.35148 1.00000
  O11 O 0.05404 0.68619 0.31413 1.00000
  O12 O 0.44596 0.68619 0.31413 1.00000
  O13 O 0.55000 0.27222 0.13720 1.00000
  O14 O 0.95000 0.27222 0.13720 1.00000
  O15 O 0.75000 0.73038 0.08658 1.00000
  O16 O 0.25000 0.68888 0.05527 1.00000
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