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CaZnNi(AsO4)2

Alexandria ALEX

Alex-ID: agm010914906 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaZnNi(AsO4)2
Alex-ID
agm010914906
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
342.01
ų
Cell a
5.6567
Å
Cell b
7.5026
Å
Cell c
9.1427
Å
α angle
106.31
°
β angle
107.43
°
γ angle
99.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZnNi(AsO4)2
Ca
2.00 · 7.7%
Zn
2.00 · 7.7%
Ni
2.00 · 7.7%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.9682
eV/atom
Corrected total energy
-167.2310
eV
Raw total energy
-151.6664
eV

Electronic Structure

Indirect band gap
2.5533
eV
Direct band gap
2.6686
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9448
μB

Additional Information

Prototype ID

ABCD2E8_4_spg2

Decomposition

Ni17(As3O16)2 Ca2As2O7 CaZn2(AsO4)2 Ca(AsO3)2

Computed at

2024-08-24 23:56:51.418608

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: agm010914906).

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 agm010914906
data_agm010914906
_cell_length_a     5.65665
_cell_length_b     7.50264
_cell_length_c     9.14272
_cell_angle_alpha  106.30675
_cell_angle_beta   107.42558
_cell_angle_gamma  99.44729
_cell_volume       342.01266
_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
  Ca1 Ca 0.78008 0.21429 0.04612 1.00000
  Ca2 Ca 0.21992 0.78571 0.95388 1.00000
  Zn1 Zn 0.69036 0.30117 0.68615 1.00000
  Zn2 Zn 0.30964 0.69883 0.31385 1.00000
  Ni1 Ni 0.92265 0.69338 0.55676 1.00000
  Ni2 Ni 0.07735 0.30662 0.44324 1.00000
  As1 As 0.85741 0.83134 0.23523 1.00000
  As2 As 0.14259 0.16866 0.76477 1.00000
  As3 As 0.45290 0.28284 0.30035 1.00000
  As4 As 0.54710 0.71716 0.69965 1.00000
  O1 O 0.00523 0.29816 0.88929 1.00000
  O2 O 0.53149 0.73060 0.17707 1.00000
  O3 O 0.09312 0.93605 0.76159 1.00000
  O4 O 0.78112 0.58874 0.72101 1.00000
  O5 O 0.46851 0.26940 0.82293 1.00000
  O6 O 0.58602 0.78873 0.54125 1.00000
  O7 O 0.41398 0.21127 0.45875 1.00000
  O8 O 0.60849 0.88303 0.88536 1.00000
  O9 O 0.90688 0.06395 0.23841 1.00000
  O10 O 0.39151 0.11697 0.11464 1.00000
  O11 O 0.99477 0.70184 0.11071 1.00000
  O12 O 0.04935 0.81356 0.41577 1.00000
  O13 O 0.95065 0.18644 0.58423 1.00000
  O14 O 0.76424 0.42552 0.36181 1.00000
  O15 O 0.21888 0.41126 0.27899 1.00000
  O16 O 0.23576 0.57448 0.63819 1.00000
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