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NaTiAlAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010366263 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaTiAlAs2(O4F)2
Alex-ID
agm010366263
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.53
ų
Cell a
5.4263
Å
Cell b
5.5369
Å
Cell c
7.3444
Å
α angle
106.58
°
β angle
105.44
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTiAlAs2(O4F)2
Na
1.00 · 6.7%
Ti
1.00 · 6.7%
Al
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-2.6085
eV/atom
Corrected total energy
-103.8933
eV
Raw total energy
-98.2749
eV

Electronic Structure

Indirect band gap
2.3906
eV
Direct band gap
2.3906
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E2F8_2_spg1

Decomposition

NaAlAsO4F NaTi2(AsO4)3 AlF3

Computed at

2024-07-31 18:42:45.771172

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: agm010366263).

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 agm010366263
data_agm010366263
_cell_length_a     5.42633
_cell_length_b     5.53695
_cell_length_c     7.34443
_cell_angle_alpha  106.57667
_cell_angle_beta   105.43847
_cell_angle_gamma  103.16844
_cell_volume       192.52838
_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 0.32424 0.66919 0.73164 1.00000
  Ti1 Ti 0.00588 0.01164 0.01213 1.00000
  Al1 Al 0.00322 0.00487 0.50393 1.00000
  As1 As 0.32818 0.69561 0.26653 1.00000
  As2 As 0.68554 0.31465 0.74477 1.00000
  O1 O 0.23571 0.36530 0.10724 1.00000
  O2 O 0.11389 0.71127 0.39944 1.00000
  O3 O 0.64783 0.78193 0.42903 1.00000
  O4 O 0.69344 0.10104 0.87802 1.00000
  O5 O 0.29736 0.87577 0.10833 1.00000
  O6 O 0.36408 0.23952 0.58374 1.00000
  O7 O 0.92116 0.31064 0.63065 1.00000
  O8 O 0.75458 0.63903 0.90329 1.00000
  F1 F 0.08131 0.94467 0.75353 1.00000
  F2 F 0.92814 0.06467 0.25913 1.00000
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