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TaCl5

Alexandria ALEX

Alex-ID: agm010199321 · Space group: P-1 (#2)

Basic Information

Formula
TaCl5
Alex-ID
agm010199321
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
419.11
ų
Cell a
6.9325
Å
Cell b
7.4015
Å
Cell c
10.1692
Å
α angle
94.84
°
β angle
109.86
°
γ angle
117.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCl5
Ta
2.00 · 16.7%
Cl
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.8390
eV/atom
Corrected total energy
-58.3115
eV
Raw total energy
-58.3115
eV

Electronic Structure

Indirect band gap
2.8921
eV
Direct band gap
2.9047
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_366_spg2

Decomposition

TaCl5

Computed at

2024-12-05 01:40:14

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: agm010199321).

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 agm010199321
data_agm010199321
_cell_length_a     6.93247
_cell_length_b     7.40150
_cell_length_c     10.16922
_cell_angle_alpha  94.83740
_cell_angle_beta   109.86161
_cell_angle_gamma  117.01105
_cell_volume       419.11477
_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 0.61047 0.50112 0.71036 1.00000
  Ta2 Ta 0.38953 0.49888 0.28964 1.00000
  Cl1 Cl 0.74521 0.28931 0.64342 1.00000
  Cl2 Cl 0.24514 0.29285 0.46174 1.00000
  Cl3 Cl 0.25479 0.71069 0.35658 1.00000
  Cl4 Cl 0.59263 0.72700 0.18338 1.00000
  Cl5 Cl 0.40737 0.27300 0.81662 1.00000
  Cl6 Cl 0.54503 0.28487 0.26673 1.00000
  Cl7 Cl 0.75486 0.70715 0.53826 1.00000
  Cl8 Cl 0.03022 0.26998 0.09774 1.00000
  Cl9 Cl 0.96978 0.73002 0.90226 1.00000
  Cl10 Cl 0.45497 0.71513 0.73327 1.00000
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