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NaYAsO4F

Alexandria ALEX

Alex-ID: agm011098802 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaYAsO4F
Alex-ID
agm011098802
Elements
5
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.46
ų
Cell a
5.8568
Å
Cell b
5.8568
Å
Cell c
6.7933
Å
α angle
76.96
°
β angle
103.04
°
γ angle
104.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaYAsO4F
Na
2.00 · 12.5%
Y
2.00 · 12.5%
As
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-2.8389
eV/atom
Corrected total energy
-112.7920
eV
Raw total energy
-107.1737
eV

Electronic Structure

Indirect band gap
4.0589
eV
Direct band gap
4.0738
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_18_spg12

Decomposition

YAsO4 NaF

Computed at

2024-12-31 23:20:00

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: agm011098802).

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 agm011098802
data_agm011098802
_cell_length_a     5.85680
_cell_length_b     5.85680
_cell_length_c     6.79326
_cell_angle_alpha  76.96232
_cell_angle_beta   103.03768
_cell_angle_gamma  104.22303
_cell_volume       216.45549
_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 0.29877 0.29877 0.50000 1.00000
  Na2 Na 0.70123 0.70123 0.50000 1.00000
  Y1 Y 0.71305 0.28695 0.11410 1.00000
  Y2 Y 0.28695 0.71305 0.88590 1.00000
  As1 As 0.15396 0.84604 0.27852 1.00000
  As2 As 0.84604 0.15396 0.72148 1.00000
  O1 O 0.01257 0.62098 0.14146 1.00000
  O2 O 0.62098 0.01257 0.85854 1.00000
  O3 O 0.98743 0.37902 0.85854 1.00000
  O4 O 0.37902 0.98743 0.14146 1.00000
  O5 O 0.72391 0.27609 0.47854 1.00000
  O6 O 0.27609 0.72391 0.52146 1.00000
  O7 O 0.97034 0.02966 0.28497 1.00000
  O8 O 0.02966 0.97034 0.71503 1.00000
  F1 F 0.47981 0.52019 0.18204 1.00000
  F2 F 0.52019 0.47981 0.81796 1.00000
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