Sr2Ni(AsO4)2

Alexandria ALEX

Alex-ID: agm019999593 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Sr2Ni(AsO4)2

Alex-ID

agm019999593

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

772.78

Å³

Cell a

8.7816

Cell b

5.4361

Cell c

17.0342

α angle

71.87

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Ni(AsO4)2

8.00 · 15.4%

4.00 · 7.7%

8.00 · 15.4%

32.00 · 61.5%

Energy & Stability

Energy above hull

0.0089

eV/atom

Formation energy

-2.2778

eV/atom

Corrected total energy

-350.9568

Raw total energy

-319.8275

Electronic Structure

Indirect band gap

3.2205

Direct band gap

3.2205

DOS at Fermi level

0.0000

Total magnetisation

7.8079

μB

Additional Information

Prototype ID

AB2C2D8_8_spg14

Decomposition

Ni3(AsO4)2 Sr19Ni2(AsO4)14

Computed at

2024-11-02 18:47:11.401556

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: agm019999593).

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 agm019999593
data_agm019999593
_cell_length_a     8.78163
_cell_length_b     5.43607
_cell_length_c     17.03417
_cell_angle_alpha  71.86630
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       772.78297
_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 0.32598 0.97916 0.76347 1.00000
  Sr2 Sr 0.69194 0.81323 0.98098 1.00000
  Sr3 Sr 0.17402 0.97916 0.26347 1.00000
  Sr4 Sr 0.82598 0.02084 0.73653 1.00000
  Sr5 Sr 0.67402 0.02084 0.23653 1.00000
  Sr6 Sr 0.19194 0.18677 0.51902 1.00000
  Sr7 Sr 0.30806 0.18677 0.01902 1.00000
  Sr8 Sr 0.80806 0.81323 0.48098 1.00000
  Ni1 Ni 0.98600 0.41575 0.86406 1.00000
  Ni2 Ni 0.01400 0.58425 0.13594 1.00000
  Ni3 Ni 0.48600 0.58425 0.63594 1.00000
  Ni4 Ni 0.51400 0.41575 0.36406 1.00000
  As1 As 0.39716 0.58862 0.16549 1.00000
  As2 As 0.89716 0.41138 0.33451 1.00000
  As3 As 0.08557 0.81913 0.92438 1.00000
  As4 As 0.41443 0.81913 0.42438 1.00000
  As5 As 0.58557 0.18087 0.57562 1.00000
  As6 As 0.91443 0.18087 0.07562 1.00000
  As7 As 0.60284 0.41138 0.83451 1.00000
  As8 As 0.10284 0.58862 0.66549 1.00000
  O1 O 0.69735 0.41196 0.59856 1.00000
  O2 O 0.96922 0.21759 0.42686 1.00000
  O3 O 0.46922 0.78241 0.07314 1.00000
  O4 O 0.49131 0.65776 0.24509 1.00000
  O5 O 0.61044 0.18982 0.47548 1.00000
  O6 O 0.09314 0.25312 0.10587 1.00000
  O7 O 0.11044 0.81018 0.02452 1.00000
  O8 O 0.90686 0.74688 0.89413 1.00000
  O9 O 0.88956 0.18982 0.97548 1.00000
  O10 O 0.28546 0.69145 0.67721 1.00000
  O11 O 0.64063 0.87963 0.63915 1.00000
  O12 O 0.09133 0.26835 0.66897 1.00000
  O13 O 0.59133 0.73165 0.83103 1.00000
  O14 O 0.19735 0.58804 0.90144 1.00000
  O15 O 0.00869 0.65776 0.74509 1.00000
  O16 O 0.14063 0.12037 0.86085 1.00000
  O17 O 0.03078 0.78241 0.57314 1.00000
  O18 O 0.90867 0.73165 0.33103 1.00000
  O19 O 0.78546 0.30855 0.82279 1.00000
  O20 O 0.71454 0.30855 0.32279 1.00000
  O21 O 0.80265 0.41196 0.09856 1.00000
  O22 O 0.50869 0.34224 0.75491 1.00000
  O23 O 0.38956 0.81018 0.52452 1.00000
  O24 O 0.85937 0.87963 0.13915 1.00000
  O25 O 0.21454 0.69145 0.17721 1.00000
  O26 O 0.99131 0.34224 0.25491 1.00000
  O27 O 0.53078 0.21759 0.92686 1.00000
  O28 O 0.59314 0.74688 0.39413 1.00000
  O29 O 0.40867 0.26835 0.16897 1.00000
  O30 O 0.30265 0.58804 0.40144 1.00000
  O31 O 0.40686 0.25312 0.60587 1.00000
  O32 O 0.35937 0.12037 0.36085 1.00000

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