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Li4Zn3Ni(AsO4)4

Alexandria ALEX

Alex-ID: agm010995035 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li4Zn3Ni(AsO4)4
Alex-ID
agm010995035
Elements
5
Sites
56
Space group
Cm (#8)
Crystal system
monoclinic
Volume
634.46
ų
Cell a
12.1727
Å
Cell b
12.1727
Å
Cell c
4.9569
Å
α angle
89.99
°
β angle
89.99
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn3Ni(AsO4)4
Li
8.00 · 14.3%
Zn
6.00 · 10.7%
Ni
2.00 · 3.6%
As
8.00 · 14.3%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-1.8939
eV/atom
Corrected total energy
-336.4650
eV
Raw total energy
-309.6637
eV

Electronic Structure

Indirect band gap
2.5885
eV
Direct band gap
2.5885
eV
DOS at Fermi level
0.0000
Total magnetisation
3.7597
μB

Additional Information

Prototype ID

AB3C4D4E16_14_spg8

Decomposition

LiZnAsO4 Ni3(AsO4)2 Li3AsO4

Computed at

2024-10-09 08:35:00.379220

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: agm010995035).

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 agm010995035
data_agm010995035
_cell_length_a     12.17266
_cell_length_b     12.17266
_cell_length_c     4.95691
_cell_angle_alpha  89.99023
_cell_angle_beta   89.99023
_cell_angle_gamma  59.74729
_cell_volume       634.45587
_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 0.25265 0.49937 0.50110 1.00000
  Li2 Li 0.49937 0.25265 0.50110 1.00000
  Li3 Li 0.00036 0.74824 0.50149 1.00000
  Li4 Li 0.74824 0.00036 0.50149 1.00000
  Li5 Li 0.75009 0.49831 0.00045 1.00000
  Li6 Li 0.49831 0.75009 0.00045 1.00000
  Li7 Li 0.00256 0.24961 0.99753 1.00000
  Li8 Li 0.24961 0.00256 0.99753 1.00000
  Zn1 Zn 0.01304 0.51377 0.01194 1.00000
  Zn2 Zn 0.51377 0.01304 0.01194 1.00000
  Zn3 Zn 0.76473 0.26212 0.48807 1.00000
  Zn4 Zn 0.26212 0.76473 0.48807 1.00000
  Zn5 Zn 0.73587 0.73587 0.51322 1.00000
  Zn6 Zn 0.98644 0.98644 0.98697 1.00000
  Ni1 Ni 0.23798 0.23798 0.50254 1.00000
  Ni2 Ni 0.48741 0.48741 0.99747 1.00000
  As1 As 0.82817 0.82817 0.06730 1.00000
  As2 As 0.32717 0.32717 0.06344 1.00000
  As3 As 0.57625 0.57625 0.43743 1.00000
  As4 As 0.07900 0.07900 0.43230 1.00000
  As5 As 0.42053 0.92330 0.56476 1.00000
  As6 As 0.92330 0.42053 0.56476 1.00000
  As7 As 0.17422 0.66957 0.93527 1.00000
  As8 As 0.66957 0.17422 0.93527 1.00000
  O1 O 0.90289 0.90289 0.20889 1.00000
  O2 O 0.40187 0.40187 0.20566 1.00000
  O3 O 0.17974 0.39784 0.22518 1.00000
  O4 O 0.68044 0.89978 0.22590 1.00000
  O5 O 0.89978 0.68044 0.22590 1.00000
  O6 O 0.39784 0.17974 0.22518 1.00000
  O7 O 0.17311 0.67205 0.27985 1.00000
  O8 O 0.67205 0.17311 0.27985 1.00000
  O9 O 0.92231 0.42293 0.22015 1.00000
  O10 O 0.42293 0.92231 0.22015 1.00000
  O11 O 0.42894 0.64704 0.27528 1.00000
  O12 O 0.64704 0.42894 0.27528 1.00000
  O13 O 0.93119 0.15066 0.27398 1.00000
  O14 O 0.15066 0.93119 0.27398 1.00000
  O15 O 0.15365 0.15365 0.28930 1.00000
  O16 O 0.65103 0.65103 0.29667 1.00000
  O17 O 0.34875 0.84567 0.70726 1.00000
  O18 O 0.84567 0.34875 0.70726 1.00000
  O19 O 0.85252 0.56836 0.72371 1.00000
  O20 O 0.34557 0.07139 0.72107 1.00000
  O21 O 0.07139 0.34557 0.72107 1.00000
  O22 O 0.56836 0.85252 0.72371 1.00000
  O23 O 0.07698 0.07698 0.77668 1.00000
  O24 O 0.57551 0.57551 0.78209 1.00000
  O25 O 0.82709 0.82709 0.72292 1.00000
  O26 O 0.32564 0.32564 0.71889 1.00000
  O27 O 0.59497 0.32216 0.77832 1.00000
  O28 O 0.10302 0.81754 0.77678 1.00000
  O29 O 0.32216 0.59497 0.77832 1.00000
  O30 O 0.81754 0.10302 0.77678 1.00000
  O31 O 0.09798 0.59639 0.79277 1.00000
  O32 O 0.59639 0.09798 0.79277 1.00000
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