LiNi3P3O11
Alexandria ALEXAlex-ID: agm005290716 · Space group: P2_1/c (#14)
Basic Information
Formula
LiNi3P3O11
Alex-ID
agm005290716
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
817.35
ų
Cell a
9.5228
Å
Cell b
9.6983
Å
Cell c
10.1239
Å
α angle
60.95
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiNi3P3O11
Li
4.00 · 5.6%
Ni
12.00 · 16.7%
P
12.00 · 16.7%
O
44.00 · 61.1%
Energy & Stability
Energy above hull
0.0267
eV/atom
Formation energy
-2.1560
eV/atom
Corrected total energy
-515.3762
eV
Raw total energy
-458.5074
eV
Electronic Structure
Indirect band gap
3.7597
eV
Direct band gap
3.7663
eV
DOS at Fermi level
0.0000
Total magnetisation
23.8487
μB
Additional Information
Prototype ID
AB3C3D11_13_spg14
Decomposition
Li2Ni3(P2O7)2 Ni3(PO4)2
Computed at
2023-01-19 14:04:03.984729
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: agm005290716).
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 agm005290716
data_agm005290716
_cell_length_a 9.52284
_cell_length_b 9.69831
_cell_length_c 10.12393
_cell_angle_alpha 60.94737
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 817.35296
_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 0.17748 0.67917 0.79184 1.00000
Li2 Li 0.67748 0.32083 0.70816 1.00000
Li3 Li 0.32252 0.67917 0.29184 1.00000
Li4 Li 0.82252 0.32083 0.20816 1.00000
Ni1 Ni 0.86679 0.73085 0.62365 1.00000
Ni2 Ni 0.62728 0.09440 0.40071 1.00000
Ni3 Ni 0.36679 0.26915 0.87635 1.00000
Ni4 Ni 0.36763 0.08173 0.23658 1.00000
Ni5 Ni 0.86763 0.91827 0.26342 1.00000
Ni6 Ni 0.87272 0.09440 0.90071 1.00000
Ni7 Ni 0.12728 0.90560 0.09929 1.00000
Ni8 Ni 0.13237 0.08173 0.73658 1.00000
Ni9 Ni 0.63237 0.91827 0.76342 1.00000
Ni10 Ni 0.63321 0.73085 0.12365 1.00000
Ni11 Ni 0.37272 0.90560 0.59929 1.00000
Ni12 Ni 0.13321 0.26915 0.37635 1.00000
P1 P 0.43791 0.40389 0.24783 1.00000
P2 P 0.92580 0.76286 0.92498 1.00000
P3 P 0.93791 0.59611 0.25217 1.00000
P4 P 0.33795 0.88856 0.93218 1.00000
P5 P 0.83795 0.11144 0.56782 1.00000
P6 P 0.57420 0.76286 0.42498 1.00000
P7 P 0.42580 0.23714 0.57502 1.00000
P8 P 0.16205 0.88856 0.43218 1.00000
P9 P 0.66205 0.11144 0.06782 1.00000
P10 P 0.06209 0.40389 0.74783 1.00000
P11 P 0.07420 0.23714 0.07502 1.00000
P12 P 0.56209 0.59611 0.75217 1.00000
O1 O 0.02284 0.38047 0.91936 1.00000
O2 O 0.27979 0.42106 0.23523 1.00000
O3 O 0.47716 0.38047 0.41936 1.00000
O4 O 0.52537 0.54190 0.14096 1.00000
O5 O 0.51515 0.75479 0.74150 1.00000
O6 O 0.27395 0.76388 0.08227 1.00000
O7 O 0.02537 0.45810 0.35904 1.00000
O8 O 0.97716 0.61953 0.08064 1.00000
O9 O 0.77979 0.57894 0.26477 1.00000
O10 O 0.77135 0.94984 0.58947 1.00000
O11 O 0.76545 0.77549 0.93180 1.00000
O12 O 0.27221 0.87852 0.79385 1.00000
O13 O 0.22605 0.76388 0.58227 1.00000
O14 O 0.72021 0.57894 0.76477 1.00000
O15 O 0.52284 0.61953 0.58064 1.00000
O16 O 0.47463 0.45810 0.85904 1.00000
O17 O 0.48485 0.24521 0.25850 1.00000
O18 O 0.01906 0.26599 0.20002 1.00000
O19 O 0.97463 0.54190 0.64096 1.00000
O20 O 0.77395 0.23612 0.41773 1.00000
O21 O 0.22021 0.42106 0.73523 1.00000
O22 O 0.22865 0.05016 0.41053 1.00000
O23 O 0.23455 0.22451 0.06820 1.00000
O24 O 0.72779 0.12148 0.20615 1.00000
O25 O 0.72605 0.23612 0.91773 1.00000
O26 O 0.50081 0.11306 0.06544 1.00000
O27 O 0.00194 0.08395 0.08544 1.00000
O28 O 0.50194 0.91605 0.41456 1.00000
O29 O 0.01515 0.24521 0.75850 1.00000
O30 O 0.48094 0.26599 0.70002 1.00000
O31 O 0.00081 0.88694 0.43456 1.00000
O32 O 0.22779 0.87852 0.29385 1.00000
O33 O 0.73455 0.77549 0.43180 1.00000
O34 O 0.72865 0.94984 0.08947 1.00000
O35 O 0.27135 0.05016 0.91053 1.00000
O36 O 0.26545 0.22451 0.56820 1.00000
O37 O 0.77221 0.12148 0.70615 1.00000
O38 O 0.99919 0.11306 0.56544 1.00000
O39 O 0.51906 0.73401 0.29998 1.00000
O40 O 0.98485 0.75479 0.24150 1.00000
O41 O 0.49806 0.08395 0.58544 1.00000
O42 O 0.99806 0.91605 0.91456 1.00000
O43 O 0.49919 0.88694 0.93456 1.00000
O44 O 0.98094 0.73401 0.79998 1.00000
