Li5NiO4
Alexandria ALEXAlex-ID: agm005233337 · Space group: Pbca (#61)
Basic Information
Formula
Li5NiO4
Alex-ID
agm005233337
Elements
3
Sites
80
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
778.94
ų
Cell a
9.1370
Å
Cell b
9.2164
Å
Cell c
9.2499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li5NiO4
Li
40.00 · 50.0%
Ni
8.00 · 10.0%
O
32.00 · 40.0%
Energy & Stability
Energy above hull
0.0058
eV/atom
Formation energy
-1.7754
eV/atom
Corrected total energy
-423.5200
eV
Raw total energy
-383.7347
eV
Electronic Structure
Indirect band gap
1.8426
eV
Direct band gap
1.8426
eV
DOS at Fermi level
0.0000
Total magnetisation
23.5902
μB
Additional Information
Prototype ID
AB4C5_141_spg61
Decomposition
LiNiO2 Li2O
Computed at
2023-02-24 11:07:48.326277
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: agm005233337).
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 agm005233337
data_agm005233337
_cell_length_a 9.13700
_cell_length_b 9.21637
_cell_length_c 9.24994
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 778.93701
_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 0.85664 0.38732 0.10853 1.00000
Li2 Li 0.35664 0.11268 0.10853 1.00000
Li3 Li 0.15946 0.89080 0.11792 1.00000
Li4 Li 0.65946 0.60920 0.11792 1.00000
Li5 Li 0.62625 0.14761 0.11920 1.00000
Li6 Li 0.12625 0.35239 0.11920 1.00000
Li7 Li 0.89622 0.12359 0.14700 1.00000
Li8 Li 0.39622 0.37641 0.14700 1.00000
Li9 Li 0.60459 0.88092 0.15621 1.00000
Li10 Li 0.10459 0.61908 0.15621 1.00000
Li11 Li 0.10459 0.11908 0.34379 1.00000
Li12 Li 0.60459 0.38092 0.34379 1.00000
Li13 Li 0.89622 0.62359 0.35300 1.00000
Li14 Li 0.39622 0.87641 0.35300 1.00000
Li15 Li 0.62625 0.64761 0.38080 1.00000
Li16 Li 0.12625 0.85239 0.38080 1.00000
Li17 Li 0.65946 0.10920 0.38208 1.00000
Li18 Li 0.15946 0.39080 0.38208 1.00000
Li19 Li 0.85664 0.88732 0.39147 1.00000
Li20 Li 0.35664 0.61268 0.39147 1.00000
Li21 Li 0.64336 0.38732 0.60853 1.00000
Li22 Li 0.14336 0.11268 0.60853 1.00000
Li23 Li 0.34054 0.89080 0.61792 1.00000
Li24 Li 0.84054 0.60920 0.61792 1.00000
Li25 Li 0.37375 0.35239 0.61920 1.00000
Li26 Li 0.87375 0.14761 0.61920 1.00000
Li27 Li 0.10378 0.37641 0.64700 1.00000
Li28 Li 0.60378 0.12359 0.64700 1.00000
Li29 Li 0.89541 0.88092 0.65621 1.00000
Li30 Li 0.39541 0.61908 0.65621 1.00000
Li31 Li 0.89541 0.38092 0.84379 1.00000
Li32 Li 0.39541 0.11908 0.84379 1.00000
Li33 Li 0.60378 0.62359 0.85300 1.00000
Li34 Li 0.10378 0.87641 0.85300 1.00000
Li35 Li 0.37375 0.85239 0.88080 1.00000
Li36 Li 0.87375 0.64761 0.88080 1.00000
Li37 Li 0.34054 0.39080 0.88208 1.00000
Li38 Li 0.84054 0.10920 0.88208 1.00000
Li39 Li 0.64336 0.88732 0.89147 1.00000
Li40 Li 0.14336 0.61268 0.89147 1.00000
Ni1 Ni 0.88176 0.85332 0.11814 1.00000
Ni2 Ni 0.38176 0.64668 0.11814 1.00000
Ni3 Ni 0.88176 0.35332 0.38186 1.00000
Ni4 Ni 0.38176 0.14668 0.38186 1.00000
Ni5 Ni 0.61824 0.85332 0.61814 1.00000
Ni6 Ni 0.11824 0.64668 0.61814 1.00000
Ni7 Ni 0.61824 0.35332 0.88186 1.00000
Ni8 Ni 0.11824 0.14668 0.88186 1.00000
O1 O 0.51365 0.74843 0.00627 1.00000
O2 O 0.01365 0.75157 0.00627 1.00000
O3 O 0.75553 0.99152 0.03532 1.00000
O4 O 0.25553 0.50848 0.03532 1.00000
O5 O 0.99911 0.96581 0.24563 1.00000
O6 O 0.49911 0.53419 0.24563 1.00000
O7 O 0.76092 0.75132 0.24583 1.00000
O8 O 0.26092 0.74868 0.24583 1.00000
O9 O 0.76092 0.25132 0.25417 1.00000
O10 O 0.26092 0.24868 0.25417 1.00000
O11 O 0.99911 0.46581 0.25437 1.00000
O12 O 0.49911 0.03419 0.25437 1.00000
O13 O 0.75553 0.49152 0.46468 1.00000
O14 O 0.25553 0.00848 0.46468 1.00000
O15 O 0.51365 0.24843 0.49373 1.00000
O16 O 0.01365 0.25157 0.49373 1.00000
O17 O 0.98635 0.74843 0.50627 1.00000
O18 O 0.48635 0.75157 0.50627 1.00000
O19 O 0.74447 0.99152 0.53532 1.00000
O20 O 0.24447 0.50848 0.53532 1.00000
O21 O 0.50089 0.96581 0.74563 1.00000
O22 O 0.00089 0.53419 0.74563 1.00000
O23 O 0.73908 0.75132 0.74583 1.00000
O24 O 0.23908 0.74868 0.74583 1.00000
O25 O 0.73908 0.25132 0.75417 1.00000
O26 O 0.23908 0.24868 0.75417 1.00000
O27 O 0.50089 0.46581 0.75437 1.00000
O28 O 0.00089 0.03419 0.75437 1.00000
O29 O 0.24447 0.00848 0.96468 1.00000
O30 O 0.74447 0.49152 0.96468 1.00000
O31 O 0.98635 0.24843 0.99373 1.00000
O32 O 0.48635 0.25157 0.99373 1.00000
