Navigation

HEAS Data Platform · Materials Science Database

NaTaCl6

Alexandria ALEX

Alex-ID: agm079261702 · Space group: P1 (#1)

Basic Information

Formula
NaTaCl6
Alex-ID
agm079261702
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.71
ų
Cell a
6.8169
Å
Cell b
6.9543
Å
Cell c
6.7603
Å
α angle
103.72
°
β angle
108.80
°
γ angle
113.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTaCl6
Na
1.00 · 12.5%
Ta
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.9076
eV/atom
Corrected total energy
-35.9559
eV
Raw total energy
-35.9559
eV

Electronic Structure

Indirect band gap
2.8393
eV
Direct band gap
2.8559
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_598_spg12

Decomposition

NaTaCl6

Computed at

2025-02-27 12:25:36

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: agm079261702).

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 agm079261702
data_agm079261702
_cell_length_a     6.81692
_cell_length_b     6.95432
_cell_length_c     6.76035
_cell_angle_alpha  103.72171
_cell_angle_beta   108.80311
_cell_angle_gamma  113.69810
_cell_volume       251.71090
_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
  Na1 Na 0.19220 0.52852 0.86022 1.00000
  Ta1 Ta 0.54601 0.20999 0.02406 1.00000
  Cl1 Cl 0.74075 0.42287 0.84541 1.00000
  Cl2 Cl 0.54530 0.53378 0.23736 1.00000
  Cl3 Cl 0.34620 0.98664 0.18744 1.00000
  Cl4 Cl 0.53502 0.88204 0.80051 1.00000
  Cl5 Cl 0.92959 0.34197 0.32409 1.00000
  Cl6 Cl 0.16493 0.09419 0.72091 1.00000
Get direct link