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Na2TiInTe5

Alexandria ALEX

Alex-ID: agm005149929 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2TiInTe5
Alex-ID
agm005149929
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
578.38
ų
Cell a
3.9558
Å
Cell b
9.8309
Å
Cell c
15.1829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiInTe5
Na
4.00 · 22.2%
Ti
2.00 · 11.1%
In
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-0.5556
eV/atom
Corrected total energy
-68.0223
eV
Raw total energy
-68.0223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Na5(InTe3)2 TiTe5 NaInTe2 TiTe2

Computed at

2023-01-16 10:47:01.560981

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: agm005149929).

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 agm005149929
data_agm005149929
_cell_length_a     3.95584
_cell_length_b     9.83088
_cell_length_c     15.18285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.60683
_cell_volume       578.37851
_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 0.87040 0.74080 0.81305 1.00000
  Na2 Na 0.09963 0.19926 0.65265 1.00000
  Na3 Na 0.12960 0.25920 0.31305 1.00000
  Na4 Na 0.90037 0.80074 0.15265 1.00000
  Ti1 Ti 0.77272 0.54544 0.54729 1.00000
  Ti2 Ti 0.22728 0.45456 0.04729 1.00000
  In1 In 0.56965 0.13930 0.91946 1.00000
  In2 In 0.43035 0.86070 0.41946 1.00000
  Te1 Te 0.36080 0.72160 0.99488 1.00000
  Te2 Te 0.71691 0.43383 0.90928 1.00000
  Te3 Te 0.49885 0.99769 0.76123 1.00000
  Te4 Te 0.27160 0.54320 0.67303 1.00000
  Te5 Te 0.92720 0.85440 0.55310 1.00000
  Te6 Te 0.63920 0.27840 0.49488 1.00000
  Te7 Te 0.28309 0.56617 0.40928 1.00000
  Te8 Te 0.50115 0.00231 0.26123 1.00000
  Te9 Te 0.72840 0.45680 0.17303 1.00000
  Te10 Te 0.07280 0.14560 0.05310 1.00000
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