SrZnNi(AsO4)2

Alexandria ALEX

Alex-ID: agm010922864 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrZnNi(AsO4)2

Alex-ID

agm010922864

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

391.68

Å³

Cell a

5.5697

Cell b

8.2922

Cell c

9.2638

α angle

79.93

β angle

111.52

γ angle

95.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrZnNi(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.1780

eV/atom

Formation energy

-1.8069

eV/atom

Corrected total energy

-162.4114

Raw total energy

-146.8468

Electronic Structure

Indirect band gap

0.2597

Direct band gap

0.2612

DOS at Fermi level

1.7361

Total magnetisation

5.9878

μB

Additional Information

Prototype ID

ABCD2E8_68_spg2

Decomposition

Ni3(AsO4)2 SrZn2(AsO4)2 Sr19Ni2(AsO4)14

Computed at

2024-09-23 22:30:10.476667

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: agm010922864).

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 agm010922864
data_agm010922864
_cell_length_a     5.56967
_cell_length_b     8.29223
_cell_length_c     9.26382
_cell_angle_alpha  79.92869
_cell_angle_beta   111.52157
_cell_angle_gamma  95.39570
_cell_volume       391.67756
_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
  Sr1 Sr 0.15900 0.88058 0.88575 1.00000
  Sr2 Sr 0.84100 0.11942 0.11425 1.00000
  Zn1 Zn 0.63394 0.16941 0.71907 1.00000
  Zn2 Zn 0.36606 0.83059 0.28093 1.00000
  Ni1 Ni 0.91648 0.60571 0.58074 1.00000
  Ni2 Ni 0.08352 0.39429 0.41926 1.00000
  As1 As 0.44156 0.25740 0.32810 1.00000
  As2 As 0.55844 0.74260 0.67190 1.00000
  As3 As 0.77900 0.67823 0.15709 1.00000
  As4 As 0.22100 0.32177 0.84291 1.00000
  O1 O 0.81585 0.61828 0.77858 1.00000
  O2 O 0.72821 0.28629 0.29672 1.00000
  O3 O 0.68203 0.93457 0.71034 1.00000
  O4 O 0.05309 0.37932 0.63316 1.00000
  O5 O 0.27179 0.71371 0.70328 1.00000
  O6 O 0.94617 0.96289 0.44376 1.00000
  O7 O 0.05383 0.03711 0.55624 1.00000
  O8 O 0.97994 0.17650 0.88215 1.00000
  O9 O 0.31797 0.06543 0.28966 1.00000
  O10 O 0.02006 0.82350 0.11785 1.00000
  O11 O 0.18415 0.38172 0.22142 1.00000
  O12 O 0.45310 0.28892 0.51333 1.00000
  O13 O 0.54690 0.71108 0.48667 1.00000
  O14 O 0.56915 0.84186 0.14271 1.00000
  O15 O 0.94691 0.62068 0.36684 1.00000
  O16 O 0.43085 0.15814 0.85729 1.00000

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