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NaTiCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010347050 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaTiCrAs2(O4F)2
Alex-ID
agm010347050
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.43
ų
Cell a
5.5319
Å
Cell b
5.5673
Å
Cell c
7.4855
Å
α angle
106.66
°
β angle
105.54
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTiCrAs2(O4F)2
Na
1.00 · 6.7%
Ti
1.00 · 6.7%
Cr
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-2.4166
eV/atom
Corrected total energy
-106.8927
eV
Raw total energy
-99.2614
eV

Electronic Structure

Indirect band gap
2.1258
eV
Direct band gap
2.1574
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9995
μB

Additional Information

Prototype ID

ABCD2E2F8_2_spg1

Decomposition

Na2TiF6 CrAsO4 NaTi2(AsO4)3

Computed at

2024-09-23 05:12:40.854464

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: agm010347050).

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 agm010347050
data_agm010347050
_cell_length_a     5.53187
_cell_length_b     5.56730
_cell_length_c     7.48547
_cell_angle_alpha  106.65663
_cell_angle_beta   105.54398
_cell_angle_gamma  103.47723
_cell_volume       200.43350
_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 0.32825 0.66837 0.26887 1.00000
  Ti1 Ti 0.98941 0.99317 0.98860 1.00000
  Cr1 Cr 0.99517 0.99724 0.49605 1.00000
  As1 As 0.30854 0.67909 0.73165 1.00000
  As2 As 0.68182 0.30868 0.25629 1.00000
  O1 O 0.63312 0.77019 0.89474 1.00000
  O2 O 0.30687 0.89079 0.60494 1.00000
  O3 O 0.22470 0.36585 0.56514 1.00000
  O4 O 0.90387 0.30195 0.13068 1.00000
  O5 O 0.11666 0.70667 0.88069 1.00000
  O6 O 0.75333 0.62474 0.41958 1.00000
  O7 O 0.67299 0.07660 0.36478 1.00000
  O8 O 0.36213 0.24129 0.09681 1.00000
  F1 F 0.05414 0.90777 0.23499 1.00000
  F2 F 0.93853 0.08370 0.75478 1.00000
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