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Na2TiCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010313619 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2TiCrAs2(O4F)2
Alex-ID
agm010313619
Elements
6
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.55
ų
Cell a
5.2148
Å
Cell b
6.0583
Å
Cell c
8.3809
Å
α angle
110.91
°
β angle
98.93
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiCrAs2(O4F)2
Na
2.00 · 12.5%
Ti
1.00 · 6.3%
Cr
1.00 · 6.3%
As
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4115
eV/atom
Formation energy
-2.0643
eV/atom
Corrected total energy
-104.9918
eV
Raw total energy
-97.3604
eV

Electronic Structure

Indirect band gap
1.5401
eV
Direct band gap
1.5401
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9982
μB

Additional Information

Prototype ID

ABC2D2E2F8_22_spg2

Decomposition

Na2TiF6 NaTiAsO5 NaCrAsO4F As2O3 Na3CrF6 TiO2

Computed at

2024-08-24 23:58:14.260366

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: agm010313619).

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 agm010313619
data_agm010313619
_cell_length_a     5.21477
_cell_length_b     6.05832
_cell_length_c     8.38087
_cell_angle_alpha  110.90840
_cell_angle_beta   98.93447
_cell_angle_gamma  106.30191
_cell_volume       227.55462
_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 0.00575 0.41535 0.79199 1.00000
  Na2 Na 0.99425 0.58465 0.20801 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.26255 0.95465 0.68029 1.00000
  As2 As 0.73745 0.04535 0.31971 1.00000
  O1 O 0.76326 0.98063 0.77502 1.00000
  O2 O 0.23674 0.01937 0.22498 1.00000
  O3 O 0.75838 0.30864 0.50197 1.00000
  O4 O 0.24162 0.69136 0.49803 1.00000
  O5 O 0.82865 0.85226 0.60864 1.00000
  O6 O 0.17135 0.14774 0.39136 1.00000
  O7 O 0.78737 0.14712 0.14424 1.00000
  O8 O 0.21263 0.85288 0.85576 1.00000
  F1 F 0.78514 0.65435 0.96144 1.00000
  F2 F 0.21486 0.34565 0.03856 1.00000
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