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Na(TiAs)2

Alexandria ALEX

Alex-ID: agm002934483 · Space group: I4/mmm (#139)

Basic Information

Formula
Na(TiAs)2
Alex-ID
agm002934483
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.86
ų
Cell a
4.9184
Å
Cell b
4.9184
Å
Cell c
5.6548
Å
α angle
64.22
°
β angle
64.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(TiAs)2
Na
1.00 · 20.0%
As
2.00 · 40.0%
Ti
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5424
eV/atom
Formation energy
-0.2552
eV/atom
Corrected total energy
-27.6838
eV
Raw total energy
-27.6838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
5.6406
Total magnetisation
0.9054
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

Na8TiAs4 TiAs Ti4As3

Computed at

2017-11-11 14:13:50

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: agm002934483).

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 agm002934483
data_agm002934483
_cell_length_a     4.91838
_cell_length_b     4.91838
_cell_length_c     5.65482
_cell_angle_alpha  64.22210
_cell_angle_beta   64.22210
_cell_angle_gamma  90.00000
_cell_volume       107.86265
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.33450 0.33450 0.33099 1.00000
  Ti2 Ti 0.66550 0.66550 0.66900 1.00000
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