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SrNi2As2O7F2

Alexandria ALEX

Alex-ID: agm010707804 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
SrNi2As2O7F2
Alex-ID
agm010707804
Elements
5
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
389.69
ų
Cell a
4.7692
Å
Cell b
6.5261
Å
Cell c
12.5206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNi2As2O7F2
Sr
2.00 · 7.1%
Ni
4.00 · 14.3%
As
4.00 · 14.3%
O
14.00 · 50.0%
F
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-2.0243
eV/atom
Corrected total energy
-176.8909
eV
Raw total energy
-158.4028
eV

Electronic Structure

Indirect band gap
3.0310
eV
Direct band gap
3.1584
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9781
μB

Additional Information

Prototype ID

AB2C2D2E7_0_spg59

Decomposition

Ni(AsO3)2 Ni3(AsO4)2 SrF2

Computed at

2024-11-02 16:36:11.818180

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: agm010707804).

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 agm010707804
data_agm010707804
_cell_length_a     4.76919
_cell_length_b     6.52605
_cell_length_c     12.52059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.69076
_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 0.47213 0.00000 0.50000 1.00000
  Sr2 Sr 0.52787 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.25000 0.25000 1.00000
  Ni2 Ni 0.00000 0.25000 0.75000 1.00000
  Ni3 Ni 0.00000 0.75000 0.25000 1.00000
  Ni4 Ni 0.00000 0.75000 0.75000 1.00000
  As1 As 0.51982 0.00000 0.12658 1.00000
  As2 As 0.48018 0.50000 0.62658 1.00000
  As3 As 0.48018 0.50000 0.37342 1.00000
  As4 As 0.51982 0.00000 0.87342 1.00000
  O1 O 0.65552 0.50000 0.50000 1.00000
  O2 O 0.34448 0.00000 0.00000 1.00000
  O3 O 0.77408 0.50000 0.70353 1.00000
  O4 O 0.22592 0.00000 0.79647 1.00000
  O5 O 0.22592 0.00000 0.20353 1.00000
  O6 O 0.77408 0.50000 0.29647 1.00000
  O7 O 0.29167 0.72053 0.62974 1.00000
  O8 O 0.70833 0.77947 0.12974 1.00000
  O9 O 0.29167 0.27947 0.37026 1.00000
  O10 O 0.70833 0.77947 0.87026 1.00000
  O11 O 0.70833 0.22053 0.12974 1.00000
  O12 O 0.70833 0.22053 0.87026 1.00000
  O13 O 0.29167 0.27947 0.62974 1.00000
  O14 O 0.29167 0.72053 0.37026 1.00000
  F1 F 0.17961 0.50000 0.15733 1.00000
  F2 F 0.17961 0.50000 0.84267 1.00000
  F3 F 0.82039 0.00000 0.34267 1.00000
  F4 F 0.82039 0.00000 0.65733 1.00000
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