Li17Ni11O28
Alexandria ALEXAlex-ID: agm005267709 · Space group: P-1 (#2)
Basic Information
Formula
Li17Ni11O28
Alex-ID
agm005267709
Elements
3
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
467.15
ų
Cell a
5.7860
Å
Cell b
6.3923
Å
Cell c
13.1586
Å
α angle
84.35
°
β angle
82.85
°
γ angle
75.89
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li17Ni11O28
Li
17.00 · 30.4%
Ni
11.00 · 19.6%
O
28.00 · 50.0%
Energy & Stability
Energy above hull
0.0165
eV/atom
Formation energy
-1.4382
eV/atom
Corrected total energy
-315.5242
eV
Raw total energy
-272.0561
eV
Electronic Structure
Indirect band gap
0.5310
eV
Direct band gap
0.6702
eV
DOS at Fermi level
-0.1998
Total magnetisation
0.9291
μB
Additional Information
Prototype ID
A11B17C28_0_spg2
Decomposition
LiNiO2 Li2NiO3
Computed at
2022-12-17 10:12:32.974498
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: agm005267709).
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 agm005267709
data_agm005267709
_cell_length_a 5.78600
_cell_length_b 6.39229
_cell_length_c 13.15862
_cell_angle_alpha 84.34567
_cell_angle_beta 82.84910
_cell_angle_gamma 75.89111
_cell_volume 467.15172
_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 0.06686 0.94003 0.78316 1.00000
Li2 Li 0.35507 0.64332 0.92663 1.00000
Li3 Li 0.70667 0.27545 0.86000 1.00000
Li4 Li 0.50000 0.00000 0.00000 1.00000
Li5 Li 0.00000 0.00000 0.00000 1.00000
Li6 Li 0.29333 0.72455 0.14000 1.00000
Li7 Li 0.64493 0.35668 0.07337 1.00000
Li8 Li 0.93314 0.05997 0.21684 1.00000
Li9 Li 0.72231 0.78169 0.35712 1.00000
Li10 Li 0.58666 0.42791 0.28890 1.00000
Li11 Li 0.21981 0.77792 0.35740 1.00000
Li12 Li 0.86391 0.13788 0.42996 1.00000
Li13 Li 0.50000 0.50000 0.50000 1.00000
Li14 Li 0.13609 0.86212 0.57004 1.00000
Li15 Li 0.27769 0.21831 0.64288 1.00000
Li16 Li 0.78019 0.22208 0.64260 1.00000
Li17 Li 0.41334 0.57209 0.71110 1.00000
Ni1 Ni 0.56029 0.93022 0.78439 1.00000
Ni2 Ni 0.85281 0.64166 0.92817 1.00000
Ni3 Ni 0.20726 0.28465 0.85690 1.00000
Ni4 Ni 0.14719 0.35834 0.07183 1.00000
Ni5 Ni 0.79274 0.71535 0.14310 1.00000
Ni6 Ni 0.43971 0.06978 0.21561 1.00000
Ni7 Ni 0.08538 0.42974 0.28672 1.00000
Ni8 Ni 0.36734 0.14242 0.42933 1.00000
Ni9 Ni 0.00000 0.50000 0.50000 1.00000
Ni10 Ni 0.63266 0.85758 0.57067 1.00000
Ni11 Ni 0.91462 0.57026 0.71328 1.00000
O1 O 0.64059 0.62644 0.81333 1.00000
O2 O 0.48242 0.23411 0.76086 1.00000
O3 O 0.12482 0.58835 0.82714 1.00000
O4 O 0.00239 0.26605 0.75711 1.00000
O5 O 0.29026 0.97946 0.88258 1.00000
O6 O 0.77111 0.94130 0.88324 1.00000
O7 O 0.60601 0.67752 0.03812 1.00000
O8 O 0.39399 0.32248 0.96188 1.00000
O9 O 0.93859 0.32888 0.95766 1.00000
O10 O 0.06141 0.67112 0.04234 1.00000
O11 O 0.70974 0.02054 0.11742 1.00000
O12 O 0.22889 0.05870 0.11676 1.00000
O13 O 0.99761 0.73395 0.24289 1.00000
O14 O 0.51758 0.76589 0.23914 1.00000
O15 O 0.87518 0.41165 0.17286 1.00000
O16 O 0.35941 0.37356 0.18667 1.00000
O17 O 0.62275 0.10208 0.32118 1.00000
O18 O 0.18331 0.11078 0.32282 1.00000
O19 O 0.90899 0.80828 0.47443 1.00000
O20 O 0.82852 0.46035 0.38944 1.00000
O21 O 0.43339 0.84439 0.47056 1.00000
O22 O 0.30306 0.44526 0.39668 1.00000
O23 O 0.56661 0.15561 0.52944 1.00000
O24 O 0.09101 0.19172 0.52557 1.00000
O25 O 0.37725 0.89792 0.67882 1.00000
O26 O 0.81669 0.88922 0.67718 1.00000
O27 O 0.17148 0.53965 0.61056 1.00000
O28 O 0.69694 0.55474 0.60332 1.00000
