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NaSrInAsHO5F2

Alexandria ALEX

Alex-ID: agm006255409 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaSrInAsHO5F2
Alex-ID
agm006255409
Elements
7
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
335.79
ų
Cell a
5.8429
Å
Cell b
8.1397
Å
Cell c
7.1848
Å
α angle
90.00
°
β angle
100.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrInAsHO5F2
Na
2.00 · 8.3%
Sr
2.00 · 8.3%
In
2.00 · 8.3%
As
2.00 · 8.3%
H
2.00 · 8.3%
O
10.00 · 41.7%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-2.4479
eV/atom
Corrected total energy
-141.3485
eV
Raw total energy
-134.3256
eV

Electronic Structure

Indirect band gap
3.2156
eV
Direct band gap
3.3633
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF2G5_0_spg11

Decomposition

NaInAsHO5 SrF2

Computed at

2024-12-19 03:49:57

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: agm006255409).

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 agm006255409
data_agm006255409
_cell_length_a     5.84286
_cell_length_b     8.13967
_cell_length_c     7.18483
_cell_angle_alpha  90.00000
_cell_angle_beta   100.67277
_cell_angle_gamma  90.00000
_cell_volume       335.79157
_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
  Na1 Na 0.00434 0.75000 0.50099 1.00000
  Na2 Na 0.99566 0.25000 0.49901 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  As1 As 0.54621 0.75000 0.11898 1.00000
  As2 As 0.45379 0.25000 0.88102 1.00000
  H1 H 0.51341 0.75000 0.72216 1.00000
  H2 H 0.48659 0.25000 0.27784 1.00000
  O1 O 0.63802 0.57752 0.25381 1.00000
  O2 O 0.36198 0.42248 0.74619 1.00000
  O3 O 0.36198 0.07752 0.74619 1.00000
  O4 O 0.63802 0.92248 0.25381 1.00000
  O5 O 0.25325 0.75000 0.03701 1.00000
  O6 O 0.74675 0.25000 0.96299 1.00000
  O7 O 0.71124 0.75000 0.94450 1.00000
  O8 O 0.28876 0.25000 0.05550 1.00000
  O9 O 0.43414 0.75000 0.58607 1.00000
  O10 O 0.56586 0.25000 0.41393 1.00000
  F1 F 0.14423 0.48870 0.34938 1.00000
  F2 F 0.85577 0.51130 0.65062 1.00000
  F3 F 0.85577 0.98870 0.65062 1.00000
  F4 F 0.14423 0.01130 0.34938 1.00000
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