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TaCl2

Alexandria ALEX

Alex-ID: agm005467541 · Space group: Cm (#8)

Basic Information

Formula
TaCl2
Alex-ID
agm005467541
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
187.09
ų
Cell a
8.7556
Å
Cell b
8.7556
Å
Cell c
7.3977
Å
α angle
70.91
°
β angle
70.91
°
γ angle
20.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCl2
Ta
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3760
eV/atom
Formation energy
-1.2211
eV/atom
Corrected total energy
-36.0474
eV
Raw total energy
-36.0474
eV

Electronic Structure

Indirect band gap
0.2997
eV
Direct band gap
0.5967
eV
DOS at Fermi level
3.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2772_spg8

Decomposition

Ta2Cl5 Ta

Computed at

2023-03-19 08:55:11.084067

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: agm005467541).

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 agm005467541
data_agm005467541
_cell_length_a     8.75560
_cell_length_b     8.75560
_cell_length_c     7.39767
_cell_angle_alpha  70.91459
_cell_angle_beta   70.91459
_cell_angle_gamma  20.47318
_cell_volume       187.08775
_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 0.13374 0.13374 0.41295 1.00000
  Ta2 Ta 0.77043 0.77043 0.38152 1.00000
  Cl1 Cl 0.05067 0.05067 0.72600 1.00000
  Cl2 Cl 0.56480 0.56480 0.24908 1.00000
  Cl3 Cl 0.34573 0.34573 0.12014 1.00000
  Cl4 Cl 0.30130 0.30130 0.61031 1.00000
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