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Ba3TaN3Cl2

Alexandria ALEX

Alex-ID: agm005238172 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
Ba3TaN3Cl2
Alex-ID
agm005238172
Elements
4
Sites
54
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
1,298.52
ų
Cell a
15.2225
Å
Cell b
15.2225
Å
Cell c
6.4706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3TaN3Cl2
Ba
18.00 · 33.3%
Ta
6.00 · 11.1%
N
18.00 · 33.3%
Cl
12.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8298
eV/atom
Corrected total energy
-362.7271
eV
Raw total energy
-362.7271
eV

Electronic Structure

Indirect band gap
1.9982
eV
Direct band gap
2.0583
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_21_spg185

Decomposition

Ba3TaN3Cl2

Computed at

2022-12-16 18:58:20.849783

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: agm005238172).

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 agm005238172
data_agm005238172
_cell_length_a     15.22251
_cell_length_b     15.22251
_cell_length_c     6.47060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1298.51727
_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
  Ba1 Ba 0.80021 0.80021 0.50579 1.00000
  Ba2 Ba 0.00000 0.19979 0.50579 1.00000
  Ba3 Ba 0.19979 0.00000 0.50579 1.00000
  Ba4 Ba 0.19979 0.19979 0.00579 1.00000
  Ba5 Ba 1.00000 0.80021 0.00579 1.00000
  Ba6 Ba 0.80021 1.00000 0.00579 1.00000
  Ba7 Ba 0.15933 0.68985 0.43303 1.00000
  Ba8 Ba 0.53052 0.84067 0.43303 1.00000
  Ba9 Ba 0.31015 0.46948 0.43303 1.00000
  Ba10 Ba 0.68985 0.15933 0.43303 1.00000
  Ba11 Ba 0.84067 0.53052 0.43303 1.00000
  Ba12 Ba 0.46948 0.31015 0.43303 1.00000
  Ba13 Ba 0.84067 0.31015 0.93303 1.00000
  Ba14 Ba 0.46948 0.15933 0.93303 1.00000
  Ba15 Ba 0.68985 0.53052 0.93303 1.00000
  Ba16 Ba 0.31015 0.84067 0.93303 1.00000
  Ba17 Ba 0.15933 0.46948 0.93303 1.00000
  Ba18 Ba 0.53052 0.68985 0.93303 1.00000
  Ta1 Ta 0.57667 0.57667 0.47144 1.00000
  Ta2 Ta 0.00000 0.42333 0.47144 1.00000
  Ta3 Ta 0.42333 0.00000 0.47144 1.00000
  Ta4 Ta 0.42333 0.42333 0.97144 1.00000
  Ta5 Ta 1.00000 0.57667 0.97144 1.00000
  Ta6 Ta 0.57667 1.00000 0.97144 1.00000
  N1 N 0.51292 0.51292 0.19518 1.00000
  N2 N 0.00000 0.48708 0.19518 1.00000
  N3 N 0.48708 0.00000 0.19518 1.00000
  N4 N 0.48708 0.48708 0.69518 1.00000
  N5 N 0.00000 0.51292 0.69518 1.00000
  N6 N 0.51292 0.00000 0.69518 1.00000
  N7 N 0.11425 0.71025 0.01385 1.00000
  N8 N 0.59600 0.88575 0.01385 1.00000
  N9 N 0.28975 0.40400 0.01385 1.00000
  N10 N 0.71025 0.11425 0.01385 1.00000
  N11 N 0.88575 0.59600 0.01385 1.00000
  N12 N 0.40400 0.28975 0.01385 1.00000
  N13 N 0.88575 0.28975 0.51385 1.00000
  N14 N 0.40400 0.11425 0.51385 1.00000
  N15 N 0.71025 0.59600 0.51385 1.00000
  N16 N 0.28975 0.88575 0.51385 1.00000
  N17 N 0.11425 0.40400 0.51385 1.00000
  N18 N 0.59600 0.71025 0.51385 1.00000
  Cl1 Cl 0.00000 0.00000 0.25348 1.00000
  Cl2 Cl 0.00000 0.00000 0.75348 1.00000
  Cl3 Cl 0.33333 0.66667 0.19320 1.00000
  Cl4 Cl 0.66667 0.33333 0.19320 1.00000
  Cl5 Cl 0.66667 0.33333 0.69320 1.00000
  Cl6 Cl 0.33333 0.66667 0.69320 1.00000
  Cl7 Cl 0.77073 0.77073 0.00111 1.00000
  Cl8 Cl 0.00000 0.22927 0.00111 1.00000
  Cl9 Cl 0.22927 0.00000 0.00111 1.00000
  Cl10 Cl 0.22927 0.22927 0.50111 1.00000
  Cl11 Cl 0.00000 0.77073 0.50111 1.00000
  Cl12 Cl 0.77073 0.00000 0.50111 1.00000
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