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Na2TiAsO5

Alexandria ALEX

Alex-ID: agm005149771 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2TiAsO5
Alex-ID
agm005149771
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
244.20
ų
Cell a
3.2815
Å
Cell b
7.0229
Å
Cell c
10.8980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiAsO5
Na
4.00 · 22.2%
Ti
2.00 · 11.1%
As
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-2.3025
eV/atom
Corrected total energy
-121.3929
eV
Raw total energy
-114.3700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Na4TiAs2O9 Na2Ti6O13 NaAsO2 Na3AsO4

Computed at

2023-01-17 14:13:20.697509

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: agm005149771).

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 agm005149771
data_agm005149771
_cell_length_a     3.28154
_cell_length_b     7.02290
_cell_length_c     10.89797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.51098
_cell_volume       244.20351
_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 0.85827 0.71654 0.82393 1.00000
  Na2 Na 0.08210 0.16419 0.65198 1.00000
  Na3 Na 0.14173 0.28346 0.32393 1.00000
  Na4 Na 0.91790 0.83581 0.15198 1.00000
  Ti1 Ti 0.76870 0.53739 0.54782 1.00000
  Ti2 Ti 0.23130 0.46261 0.04782 1.00000
  As1 As 0.56090 0.12180 0.93298 1.00000
  As2 As 0.43910 0.87820 0.43298 1.00000
  O1 O 0.35228 0.70456 0.00091 1.00000
  O2 O 0.69212 0.38423 0.91269 1.00000
  O3 O 0.51072 0.02144 0.78744 1.00000
  O4 O 0.27442 0.54884 0.64693 1.00000
  O5 O 0.94059 0.88118 0.51928 1.00000
  O6 O 0.64772 0.29544 0.50091 1.00000
  O7 O 0.30788 0.61577 0.41269 1.00000
  O8 O 0.48928 0.97856 0.28744 1.00000
  O9 O 0.72558 0.45116 0.14693 1.00000
  O10 O 0.05941 0.11882 0.01928 1.00000
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