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Na2TiGaTe5

Alexandria ALEX

Alex-ID: agm005149923 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2TiGaTe5
Alex-ID
agm005149923
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
560.43
ų
Cell a
3.8393
Å
Cell b
9.9440
Å
Cell c
14.9608
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiGaTe5
Na
4.00 · 22.2%
Ti
2.00 · 11.1%
Ga
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.5841
eV/atom
Corrected total energy
-69.0550
eV
Raw total energy
-69.0550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5646
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

NaGaTe2 NaTe3 TiTe2 Na2Te

Computed at

2023-01-16 10:38:55.089389

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: agm005149923).

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 agm005149923
data_agm005149923
_cell_length_a     3.83932
_cell_length_b     9.94400
_cell_length_c     14.96079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.13067
_cell_volume       560.43262
_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 0.87471 0.74942 0.81860 1.00000
  Na2 Na 0.10747 0.21494 0.66058 1.00000
  Na3 Na 0.12529 0.25058 0.31860 1.00000
  Na4 Na 0.89253 0.78506 0.16058 1.00000
  Ti1 Ti 0.77890 0.55780 0.54228 1.00000
  Ti2 Ti 0.22110 0.44220 0.04228 1.00000
  Ga1 Ga 0.57474 0.14948 0.91984 1.00000
  Ga2 Ga 0.42526 0.85052 0.41984 1.00000
  Te1 Te 0.35531 0.71062 0.99757 1.00000
  Te2 Te 0.70935 0.41871 0.89980 1.00000
  Te3 Te 0.50528 0.01057 0.77155 1.00000
  Te4 Te 0.28154 0.56308 0.67251 1.00000
  Te5 Te 0.93245 0.86491 0.54124 1.00000
  Te6 Te 0.64469 0.28938 0.49757 1.00000
  Te7 Te 0.29065 0.58129 0.39980 1.00000
  Te8 Te 0.49472 0.98943 0.27155 1.00000
  Te9 Te 0.71846 0.43692 0.17251 1.00000
  Te10 Te 0.06755 0.13509 0.04124 1.00000
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