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TaTe2Cl5

Alexandria ALEX

Alex-ID: agm005955432 · Space group: Imm2 (#44)

Basic Information

Formula
TaTe2Cl5
Alex-ID
agm005955432
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
355.98
ų
Cell a
5.6338
Å
Cell b
8.4411
Å
Cell c
8.4386
Å
α angle
83.21
°
β angle
70.39
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTe2Cl5
Ta
1.00 · 12.5%
Te
2.00 · 25.0%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
-1.1966
eV/atom
Corrected total energy
-33.9782
eV
Raw total energy
-33.9782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
4.2855
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_886_spg139

Decomposition

Te TaCl5

Computed at

2023-08-23 22:27:03

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: agm005955432).

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 agm005955432
data_agm005955432
_cell_length_a     5.63381
_cell_length_b     8.44107
_cell_length_c     8.43856
_cell_angle_alpha  83.21445
_cell_angle_beta   70.39487
_cell_angle_gamma  70.33290
_cell_volume       355.97563
_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
  Ta1 Ta 0.88459 0.99998 0.99996 1.00000
  Te1 Te 0.70882 0.50004 0.50043 1.00000
  Te2 Te 0.22922 0.49998 0.49945 1.00000
  Cl1 Cl 0.83579 0.99909 0.28406 1.00000
  Cl2 Cl 0.12137 0.71588 0.00087 1.00000
  Cl3 Cl 0.83544 0.28409 0.99923 1.00000
  Cl4 Cl 0.12067 0.00094 0.71591 1.00000
  Cl5 Cl 0.48709 0.00001 0.00009 1.00000
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