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TaCu(ClF)3

Alexandria ALEX

Alex-ID: agm080617862 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
TaCu(ClF)3
Alex-ID
agm080617862
Elements
4
Sites
32
Space group
P2_13 (#198)
Crystal system
cubic
Volume
773.61
ų
Cell a
9.1799
Å
Cell b
9.1799
Å
Cell c
9.1799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCu(ClF)3
Ta
4.00 · 12.5%
Cu
4.00 · 12.5%
Cl
12.00 · 37.5%
F
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-2.3095
eV/atom
Corrected total energy
-170.0479
eV
Raw total energy
-170.0479
eV

Electronic Structure

Indirect band gap
1.5624
eV
Direct band gap
1.5624
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.3401
μB

Additional Information

Prototype ID

ABC3D3_129_spg198

Decomposition

Cu3Cl4 TaClF4 TaCl4F Cu

Computed at

2025-02-23 12:16:54

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: agm080617862).

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 agm080617862
data_agm080617862
_cell_length_a     9.17995
_cell_length_b     9.17995
_cell_length_c     9.17995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       773.60696
_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 0.90134 0.90134 0.90134 1.00000
  Ta2 Ta 0.59866 0.09866 0.40134 1.00000
  Ta3 Ta 0.09866 0.40134 0.59866 1.00000
  Ta4 Ta 0.40134 0.59866 0.09866 1.00000
  Cu1 Cu 0.25878 0.25878 0.25878 1.00000
  Cu2 Cu 0.24122 0.74122 0.75878 1.00000
  Cu3 Cu 0.74122 0.75878 0.24122 1.00000
  Cu4 Cu 0.75878 0.24122 0.74122 1.00000
  Cl1 Cl 0.11858 0.66536 0.56136 1.00000
  Cl2 Cl 0.38142 0.33464 0.06136 1.00000
  Cl3 Cl 0.88142 0.16536 0.93864 1.00000
  Cl4 Cl 0.61858 0.83464 0.43864 1.00000
  Cl5 Cl 0.56136 0.11858 0.66536 1.00000
  Cl6 Cl 0.06136 0.38142 0.33464 1.00000
  Cl7 Cl 0.93864 0.88142 0.16536 1.00000
  Cl8 Cl 0.43864 0.61858 0.83464 1.00000
  Cl9 Cl 0.66536 0.56136 0.11858 1.00000
  Cl10 Cl 0.33464 0.06136 0.38142 1.00000
  Cl11 Cl 0.16536 0.93864 0.88142 1.00000
  Cl12 Cl 0.83464 0.43864 0.61858 1.00000
  F1 F 0.42441 0.80187 0.11096 1.00000
  F2 F 0.07559 0.19813 0.61096 1.00000
  F3 F 0.57559 0.30187 0.38904 1.00000
  F4 F 0.92441 0.69813 0.88904 1.00000
  F5 F 0.11096 0.42441 0.80187 1.00000
  F6 F 0.61096 0.07559 0.19813 1.00000
  F7 F 0.38904 0.57559 0.30187 1.00000
  F8 F 0.88904 0.92441 0.69813 1.00000
  F9 F 0.80187 0.11096 0.42441 1.00000
  F10 F 0.19813 0.61096 0.07559 1.00000
  F11 F 0.30187 0.38904 0.57559 1.00000
  F12 F 0.69813 0.88904 0.92441 1.00000
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