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Li4Fe3Ni(PO4)4

Alexandria ALEX

Alex-ID: agm005291111 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Li4Fe3Ni(PO4)4
Alex-ID
agm005291111
Elements
5
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
297.56
ų
Cell a
6.0459
Å
Cell b
4.7445
Å
Cell c
10.3734
Å
α angle
89.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe3Ni(PO4)4
Li
4.00 · 14.3%
Fe
3.00 · 10.7%
Ni
1.00 · 3.6%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-2.4697
eV/atom
Corrected total energy
-208.9509
eV
Raw total energy
-187.3512
eV

Electronic Structure

Indirect band gap
3.0823
eV
Direct band gap
3.1099
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0001
μB

Additional Information

Prototype ID

AB3C4D4E16_0_spg6

Decomposition

LiFePO4 LiNiPO4

Computed at

2023-05-11 10:27:27.640250

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: agm005291111).

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 agm005291111
data_agm005291111
_cell_length_a     6.04593
_cell_length_b     4.74446
_cell_length_c     10.37339
_cell_angle_alpha  89.89187
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.55724
_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 0.74893 0.99843 0.00118 1.00000
  Li2 Li 0.25107 0.99843 0.00118 1.00000
  Li3 Li 0.24918 0.49949 0.49769 1.00000
  Li4 Li 0.75082 0.49949 0.49769 1.00000
  Fe1 Fe 0.00000 0.47533 0.77957 1.00000
  Fe2 Fe 0.50000 0.52462 0.22139 1.00000
  Fe3 Fe 0.50000 0.97416 0.71759 1.00000
  Ni1 Ni 0.00000 0.01641 0.27864 1.00000
  P1 P 0.50000 0.08389 0.40479 1.00000
  P2 P 0.50000 0.41705 0.90667 1.00000
  P3 P 0.00000 0.58167 0.09836 1.00000
  P4 P 0.00000 0.91932 0.59002 1.00000
  O1 O 0.50000 0.20956 0.54299 1.00000
  O2 O 0.70550 0.21744 0.33398 1.00000
  O3 O 0.29450 0.21744 0.33398 1.00000
  O4 O 0.00000 0.24279 0.59353 1.00000
  O5 O 0.00000 0.25761 0.10361 1.00000
  O6 O 0.70429 0.28309 0.83608 1.00000
  O7 O 0.29571 0.28309 0.83608 1.00000
  O8 O 0.50000 0.29346 0.04572 1.00000
  O9 O 0.00000 0.70252 0.95938 1.00000
  O10 O 0.20302 0.71971 0.16945 1.00000
  O11 O 0.79698 0.71971 0.16945 1.00000
  O12 O 0.50000 0.74097 0.90452 1.00000
  O13 O 0.50000 0.76001 0.40314 1.00000
  O14 O 0.20342 0.78360 0.66131 1.00000
  O15 O 0.79658 0.78360 0.66131 1.00000
  O16 O 0.00000 0.79712 0.45070 1.00000
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