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TiTl2InTe5

Alexandria ALEX

Alex-ID: agm005149930 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TiTl2InTe5
Alex-ID
agm005149930
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
609.72
ų
Cell a
4.0052
Å
Cell b
10.3290
Å
Cell c
15.0232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTl2InTe5
Ti
2.00 · 11.1%
Tl
4.00 · 22.2%
In
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.3647
eV/atom
Corrected total energy
-68.7759
eV
Raw total energy
-68.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7178
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

TlInTe2 TiTe2 Tl2Te TiTe5

Computed at

2023-01-19 14:15:13.878091

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: agm005149930).

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 agm005149930
data_agm005149930
_cell_length_a     4.00524
_cell_length_b     10.32904
_cell_length_c     15.02324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.17945
_cell_volume       609.72166
_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
  Ti1 Ti 0.78550 0.57099 0.53163 1.00000
  Ti2 Ti 0.21450 0.42901 0.03163 1.00000
  Tl1 Tl 0.86617 0.73233 0.82039 1.00000
  Tl2 Tl 0.12043 0.24086 0.67151 1.00000
  Tl3 Tl 0.13383 0.26767 0.32039 1.00000
  Tl4 Tl 0.87957 0.75914 0.17151 1.00000
  In1 In 0.56366 0.12733 0.92344 1.00000
  In2 In 0.43634 0.87267 0.42344 1.00000
  Te1 Te 0.34474 0.68948 0.00316 1.00000
  Te2 Te 0.70314 0.40629 0.89483 1.00000
  Te3 Te 0.49393 0.98786 0.76546 1.00000
  Te4 Te 0.28447 0.56894 0.65853 1.00000
  Te5 Te 0.93371 0.86742 0.55502 1.00000
  Te6 Te 0.65526 0.31052 0.50316 1.00000
  Te7 Te 0.29686 0.59371 0.39483 1.00000
  Te8 Te 0.50607 0.01214 0.26546 1.00000
  Te9 Te 0.71553 0.43106 0.15853 1.00000
  Te10 Te 0.06629 0.13258 0.05502 1.00000
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