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TaCl8

Alexandria ALEX

Alex-ID: agm005501422 · Space group: I4/mmm (#139)

Basic Information

Formula
TaCl8
Alex-ID
agm005501422
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
312.58
ų
Cell a
7.7162
Å
Cell b
7.7162
Å
Cell c
7.7162
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCl8
Ta
1.00 · 11.1%
Cl
8.00 · 88.9%

Energy & Stability

Energy above hull
0.5213
eV/atom
Formation energy
-0.7631
eV/atom
Corrected total energy
-28.7515
eV
Raw total energy
-28.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6414
Total magnetisation
3.0278
μB

Additional Information

Prototype ID

AB8_45_spg139

Decomposition

Ta2Cl13 Cl2

Computed at

2023-03-19 12:32:39.066507

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: agm005501422).

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 agm005501422
data_agm005501422
_cell_length_a     7.71623
_cell_length_b     7.71623
_cell_length_c     7.71623
_cell_angle_alpha  99.59232
_cell_angle_beta   99.59232
_cell_angle_gamma  131.81493
_cell_volume       312.58304
_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 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.63718 0.36282 0.00000 1.00000
  Cl2 Cl 0.36282 0.63718 0.00000 1.00000
  Cl3 Cl 0.00000 0.76977 0.76977 1.00000
  Cl4 Cl 0.36282 0.36282 0.72563 1.00000
  Cl5 Cl 0.76977 0.00000 0.76977 1.00000
  Cl6 Cl 0.63718 0.63718 0.27437 1.00000
  Cl7 Cl 0.00000 0.23023 0.23023 1.00000
  Cl8 Cl 0.23023 0.00000 0.23023 1.00000
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