Li4Zn3Ni(AsO4)4

Alexandria ALEX

Alex-ID: agm010933732 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li4Zn3Ni(AsO4)4

Alex-ID

agm010933732

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

634.48

Å³

Cell a

7.8278

Cell b

7.8346

Cell c

10.5566

α angle

89.96

β angle

90.00

γ angle

78.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Zn3Ni(AsO4)4

8.00 · 14.3%

6.00 · 10.7%

2.00 · 3.6%

8.00 · 14.3%

32.00 · 57.1%

Energy & Stability

Energy above hull

0.0367

eV/atom

Formation energy

-1.8938

eV/atom

Corrected total energy

-336.4590

Raw total energy

-309.6577

Electronic Structure

Indirect band gap

2.5866

Direct band gap

2.5866

DOS at Fermi level

0.0000

Total magnetisation

3.8003

μB

Additional Information

Prototype ID

AB3C4D4E16_7_spg2

Decomposition

LiZnAsO4 Ni3(AsO4)2 Li3AsO4

Computed at

2024-10-09 09:42:10.925265

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: agm010933732).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010933732
data_agm010933732
_cell_length_a     7.82777
_cell_length_b     7.83459
_cell_length_c     10.55658
_cell_angle_alpha  89.96188
_cell_angle_beta   89.99850
_cell_angle_gamma  78.53082
_cell_volume       634.48032
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.75182 0.25170 0.49848 1.00000
  Li5 Li 0.75117 0.74883 0.00104 1.00000
  Li6 Li 0.50000 0.50000 0.00000 1.00000
  Li7 Li 0.24883 0.25117 0.99896 1.00000
  Li8 Li 0.24818 0.74830 0.50152 1.00000
  Zn1 Zn 0.88110 0.36886 0.77675 1.00000
  Zn2 Zn 0.62023 0.12983 0.22386 1.00000
  Zn3 Zn 0.38098 0.36803 0.72115 1.00000
  Zn4 Zn 0.61902 0.63197 0.27885 1.00000
  Zn5 Zn 0.37977 0.87017 0.77614 1.00000
  Zn6 Zn 0.11890 0.63114 0.22325 1.00000
  Ni1 Ni 0.87746 0.87278 0.72585 1.00000
  Ni2 Ni 0.12254 0.12722 0.27415 1.00000
  As1 As 0.65838 0.09115 0.90486 1.00000
  As2 As 0.84310 0.40631 0.09564 1.00000
  As3 As 0.65920 0.59445 0.59454 1.00000
  As4 As 0.15561 0.09049 0.59186 1.00000
  As5 As 0.84439 0.90951 0.40814 1.00000
  As6 As 0.34080 0.40555 0.40546 1.00000
  As7 As 0.15690 0.59369 0.90436 1.00000
  As8 As 0.34162 0.90885 0.09514 1.00000
  O1 O 0.87672 0.09889 0.33345 1.00000
  O2 O 0.01576 0.23403 0.09771 1.00000
  O3 O 0.84843 0.12011 0.82877 1.00000
  O4 O 0.72855 0.02019 0.05441 1.00000
  O5 O 0.77251 0.47684 0.94593 1.00000
  O6 O 0.65343 0.37577 0.17036 1.00000
  O7 O 0.87268 0.59642 0.17027 1.00000
  O8 O 0.37094 0.09794 0.17192 1.00000
  O9 O 0.48623 0.26339 0.90282 1.00000
  O10 O 0.51481 0.23514 0.40497 1.00000
  O11 O 0.01473 0.73539 0.40456 1.00000
  O12 O 0.62899 0.40598 0.67174 1.00000
  O13 O 0.84896 0.62675 0.66825 1.00000
  O14 O 0.34417 0.12050 0.66962 1.00000
  O15 O 0.22934 0.02079 0.44273 1.00000
  O16 O 0.72848 0.52123 0.44517 1.00000
  O17 O 0.27152 0.47877 0.55483 1.00000
  O18 O 0.77066 0.97921 0.55727 1.00000
  O19 O 0.65583 0.87950 0.33038 1.00000
  O20 O 0.15104 0.37325 0.33175 1.00000
  O21 O 0.37101 0.59402 0.32826 1.00000
  O22 O 0.48519 0.76486 0.59503 1.00000
  O23 O 0.98527 0.26461 0.59544 1.00000
  O24 O 0.51377 0.73661 0.09718 1.00000
  O25 O 0.62906 0.90206 0.82808 1.00000
  O26 O 0.12732 0.40358 0.82973 1.00000
  O27 O 0.34657 0.62423 0.82964 1.00000
  O28 O 0.22749 0.52316 0.05407 1.00000
  O29 O 0.27145 0.97981 0.94559 1.00000
  O30 O 0.15157 0.87989 0.17123 1.00000
  O31 O 0.98424 0.76597 0.90229 1.00000
  O32 O 0.12328 0.90111 0.66655 1.00000

Get direct link