Li3NiPCO7
Alexandria ALEXAlex-ID: agm005227285 · Space group: P2_1 (#4)
Basic Information
Formula
Li3NiPCO7
Alex-ID
agm005227285
Elements
5
Sites
52
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
542.96
ų
Cell a
5.1061
Å
Cell b
10.4802
Å
Cell c
10.4804
Å
α angle
104.25
°
β angle
87.83
°
γ angle
92.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3NiPCO7
Li
12.00 · 23.1%
Ni
4.00 · 7.7%
P
4.00 · 7.7%
C
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0450
eV/atom
Formation energy
-2.2380
eV/atom
Corrected total energy
-359.8438
eV
Raw total energy
-331.5236
eV
Electronic Structure
Indirect band gap
3.8003
eV
Direct band gap
3.8822
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9950
μB
Additional Information
Prototype ID
ABCD3E7_17_spg4
Decomposition
NiCO3 Li3PO4
Computed at
2024-10-18 03:26:02
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: agm005227285).
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 agm005227285
data_agm005227285
_cell_length_a 5.10610
_cell_length_b 10.48024
_cell_length_c 10.48041
_cell_angle_alpha 104.24638
_cell_angle_beta 87.82523
_cell_angle_gamma 92.17501
_cell_volume 542.96312
_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 0.03374 0.75890 0.75561 1.00000
Li2 Li 0.03380 0.25894 0.25564 1.00000
Li3 Li 0.96607 0.50565 0.50894 1.00000
Li4 Li 0.96615 0.00567 0.00896 1.00000
Li5 Li 0.41972 0.02750 0.20229 1.00000
Li6 Li 0.41969 0.52754 0.70236 1.00000
Li7 Li 0.58034 0.95238 0.77764 1.00000
Li8 Li 0.58035 0.45231 0.27754 1.00000
Li9 Li 0.43504 0.94263 0.45998 1.00000
Li10 Li 0.43511 0.44262 0.95999 1.00000
Li11 Li 0.56494 0.21001 0.69261 1.00000
Li12 Li 0.56509 0.70997 0.19260 1.00000
Ni1 Ni 0.06141 0.73718 0.00846 1.00000
Ni2 Ni 0.93875 0.25851 0.98715 1.00000
Ni3 Ni 0.06125 0.23717 0.50847 1.00000
Ni4 Ni 0.93865 0.75851 0.48717 1.00000
P1 P 0.96169 0.95472 0.29066 1.00000
P2 P 0.96176 0.45472 0.79067 1.00000
P3 P 0.03828 0.04070 0.70476 1.00000
P4 P 0.03833 0.54071 0.20474 1.00000
C1 C 0.52853 0.29839 0.44005 1.00000
C2 C 0.52863 0.79838 0.94008 1.00000
C3 C 0.47135 0.69009 0.54844 1.00000
C4 C 0.47145 0.19010 0.04843 1.00000
O1 O 0.35191 0.34583 0.37945 1.00000
O2 O 0.35195 0.84584 0.87952 1.00000
O3 O 0.64793 0.62947 0.59589 1.00000
O4 O 0.64804 0.12950 0.09589 1.00000
O5 O 0.77434 0.32817 0.42322 1.00000
O6 O 0.77442 0.82814 0.92322 1.00000
O7 O 0.22552 0.67321 0.57812 1.00000
O8 O 0.22562 0.17325 0.07814 1.00000
O9 O 0.08261 0.91189 0.14707 1.00000
O10 O 0.08255 0.41187 0.64706 1.00000
O11 O 0.91747 0.89710 0.66190 1.00000
O12 O 0.91751 0.39711 0.16186 1.00000
O13 O 0.05897 0.10156 0.33301 1.00000
O14 O 0.05914 0.60155 0.83301 1.00000
O15 O 0.94076 0.08303 0.85158 1.00000
O16 O 0.94077 0.58307 0.35155 1.00000
O17 O 0.45739 0.22362 0.51724 1.00000
O18 O 0.45753 0.72359 0.01726 1.00000
O19 O 0.54255 0.76732 0.47372 1.00000
O20 O 0.54263 0.26733 0.97370 1.00000
O21 O 0.66009 0.93463 0.29136 1.00000
O22 O 0.66015 0.43467 0.79141 1.00000
O23 O 0.33991 0.04146 0.68478 1.00000
O24 O 0.33995 0.54145 0.18476 1.00000
O25 O 0.09037 0.87961 0.38104 1.00000
O26 O 0.09046 0.37957 0.88100 1.00000
O27 O 0.90960 0.13102 0.62959 1.00000
O28 O 0.90973 0.63104 0.12956 1.00000
