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TaCl

Alexandria ALEX

Alex-ID: agm004447313 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
TaCl
Alex-ID
agm004447313
Elements
2
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
255.45
ų
Cell a
12.5689
Å
Cell b
3.3263
Å
Cell c
6.1100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCl
Ta
6.00 · 50.0%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5815
eV/atom
Formation energy
-0.6164
eV/atom
Corrected total energy
-86.0359
eV
Raw total energy
-86.0359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3068
eV
DOS at Fermi level
3.5549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2678_spg44

Decomposition

Ta2Cl5 Ta

Computed at

2022-05-29 19:17:41.612967

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: agm004447313).

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 agm004447313
data_agm004447313
_cell_length_a     12.56890
_cell_length_b     3.32633
_cell_length_c     6.10995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.44668
_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 0.89089 0.00000 0.41539 1.00000
  Ta2 Ta 0.10911 0.00000 0.41539 1.00000
  Ta3 Ta 0.39089 0.50000 0.91539 1.00000
  Ta4 Ta 0.60911 0.50000 0.91539 1.00000
  Ta5 Ta 0.00000 0.50000 0.67749 1.00000
  Ta6 Ta 0.50000 0.00000 0.17749 1.00000
  Cl1 Cl 0.74562 0.00000 0.71647 1.00000
  Cl2 Cl 0.25438 0.00000 0.71647 1.00000
  Cl3 Cl 0.24562 0.50000 0.21647 1.00000
  Cl4 Cl 0.75438 0.50000 0.21647 1.00000
  Cl5 Cl 0.00000 0.00000 0.06079 1.00000
  Cl6 Cl 0.50000 0.50000 0.56079 1.00000
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