TaCN(ClO)2

Alexandria ALEX

Alex-ID: agm005220039 · Space group: F4_132 (#210)

Alexandria Database API

Basic Information

Formula

TaCN(ClO)2

Alex-ID

agm005220039

Elements

Sites

Space group

F4_132 (#210)

Crystal system

cubic

Volume

2,024.27

Å³

Cell a

14.1991

Cell b

14.1991

Cell c

14.1991

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TaCN(ClO)2

12.00 · 14.3%

24.00 · 28.6%

Energy & Stability

Energy above hull

1.3990

eV/atom

Formation energy

-0.4393

eV/atom

Corrected total energy

-534.3416

Raw total energy

-517.4867

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

60.1954

Total magnetisation

4.8794

μB

Additional Information

Prototype ID

ABCD2E2_32_spg210

Decomposition

TaCl3O N2Cl CO2 Ta2O5 C

Computed at

2024-10-20 15:12:02

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: agm005220039).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005220039
data_agm005220039
_cell_length_a     14.19911
_cell_length_b     14.19911
_cell_length_c     14.19911
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       2024.26970
_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 0.35699 0.35699 0.14301 1.00000
  Ta2 Ta 0.14301 0.35699 0.14301 1.00000
  Ta3 Ta 0.14301 0.35699 0.35699 1.00000
  Ta4 Ta 0.89301 0.89301 0.10699 1.00000
  Ta5 Ta 0.10699 0.89301 0.10699 1.00000
  Ta6 Ta 0.10699 0.89301 0.89301 1.00000
  Ta7 Ta 0.14301 0.14301 0.35699 1.00000
  Ta8 Ta 0.35699 0.14301 0.14301 1.00000
  Ta9 Ta 0.10699 0.10699 0.89301 1.00000
  Ta10 Ta 0.89301 0.10699 0.10699 1.00000
  Ta11 Ta 0.35699 0.14301 0.35699 1.00000
  Ta12 Ta 0.89301 0.10699 0.89301 1.00000
  C1 C 0.46560 0.46560 0.03440 1.00000
  C2 C 0.03440 0.46560 0.03440 1.00000
  C3 C 0.03440 0.46560 0.46560 1.00000
  C4 C 0.78440 0.78440 0.21560 1.00000
  C5 C 0.21560 0.78440 0.21560 1.00000
  C6 C 0.21560 0.78440 0.78440 1.00000
  C7 C 0.03440 0.03440 0.46560 1.00000
  C8 C 0.46560 0.03440 0.03440 1.00000
  C9 C 0.21560 0.21560 0.78440 1.00000
  C10 C 0.78440 0.21560 0.21560 1.00000
  C11 C 0.46560 0.03440 0.46560 1.00000
  C12 C 0.78440 0.21560 0.78440 1.00000
  N1 N 0.52407 0.52407 0.97593 1.00000
  N2 N 0.97593 0.52407 0.97593 1.00000
  N3 N 0.97593 0.52407 0.52407 1.00000
  N4 N 0.72593 0.72593 0.27407 1.00000
  N5 N 0.27407 0.72593 0.27407 1.00000
  N6 N 0.27407 0.72593 0.72593 1.00000
  N7 N 0.97593 0.97593 0.52407 1.00000
  N8 N 0.52407 0.97593 0.97593 1.00000
  N9 N 0.27407 0.27407 0.72593 1.00000
  N10 N 0.72593 0.27407 0.27407 1.00000
  N11 N 0.52407 0.97593 0.52407 1.00000
  N12 N 0.72593 0.27407 0.72593 1.00000
  Cl1 Cl 0.25108 0.49038 0.00747 1.00000
  Cl2 Cl 0.00747 0.49038 0.25107 1.00000
  Cl3 Cl 0.25107 0.49038 0.25108 1.00000
  Cl4 Cl 0.99892 0.75962 0.99893 1.00000
  Cl5 Cl 0.99893 0.75962 0.24253 1.00000
  Cl6 Cl 0.24253 0.75962 0.99892 1.00000
  Cl7 Cl 0.00747 0.25107 0.25108 1.00000
  Cl8 Cl 0.25107 0.25108 0.00747 1.00000
  Cl9 Cl 0.25108 0.00747 0.25107 1.00000
  Cl10 Cl 0.99893 0.24253 0.99892 1.00000
  Cl11 Cl 0.24253 0.99892 0.99893 1.00000
  Cl12 Cl 0.99892 0.99893 0.24253 1.00000
  Cl13 Cl 0.25107 0.00747 0.49038 1.00000
  Cl14 Cl 0.25108 0.25107 0.49038 1.00000
  Cl15 Cl 0.00747 0.25108 0.49038 1.00000
  Cl16 Cl 0.24253 0.99893 0.75962 1.00000
  Cl17 Cl 0.99892 0.24253 0.75962 1.00000
  Cl18 Cl 0.99893 0.99892 0.75962 1.00000
  Cl19 Cl 0.49038 0.25108 0.25107 1.00000
  Cl20 Cl 0.49038 0.00747 0.25108 1.00000
  Cl21 Cl 0.49038 0.25107 0.00747 1.00000
  Cl22 Cl 0.75962 0.99892 0.24253 1.00000
  Cl23 Cl 0.75962 0.99893 0.99892 1.00000
  Cl24 Cl 0.75962 0.24253 0.99893 1.00000
  O1 O 0.54502 0.79599 0.77371 1.00000
  O2 O 0.77371 0.79599 0.88528 1.00000
  O3 O 0.88528 0.79599 0.54502 1.00000
  O4 O 0.70498 0.45401 0.36472 1.00000
  O5 O 0.36472 0.45401 0.47629 1.00000
  O6 O 0.47629 0.45401 0.70498 1.00000
  O7 O 0.77371 0.88528 0.54502 1.00000
  O8 O 0.88528 0.54502 0.77371 1.00000
  O9 O 0.54502 0.77371 0.88528 1.00000
  O10 O 0.36472 0.47629 0.70498 1.00000
  O11 O 0.47629 0.70498 0.36472 1.00000
  O12 O 0.70498 0.36472 0.47629 1.00000
  O13 O 0.88528 0.77371 0.79599 1.00000
  O14 O 0.54502 0.88528 0.79599 1.00000
  O15 O 0.77371 0.54502 0.79599 1.00000
  O16 O 0.47629 0.36472 0.45401 1.00000
  O17 O 0.70498 0.47629 0.45401 1.00000
  O18 O 0.36472 0.70498 0.45401 1.00000
  O19 O 0.79599 0.54502 0.88528 1.00000
  O20 O 0.79599 0.77371 0.54502 1.00000
  O21 O 0.79599 0.88528 0.77371 1.00000
  O22 O 0.45401 0.70498 0.47629 1.00000
  O23 O 0.45401 0.36472 0.70498 1.00000
  O24 O 0.45401 0.47629 0.36472 1.00000

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