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BaCaTaN3

Alexandria ALEX

Alex-ID: agm065337026 · Space group: C2/c (#15)

Basic Information

Formula
BaCaTaN3
Alex-ID
agm065337026
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
201.02
ų
Cell a
6.5514
Å
Cell b
6.5514
Å
Cell c
5.8113
Å
α angle
86.09
°
β angle
86.09
°
γ angle
125.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaTaN3
Ba
2.00 · 16.7%
Ca
2.00 · 16.7%
Ta
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.3562
eV/atom
Corrected total energy
-95.5440
eV
Raw total energy
-95.5440
eV

Electronic Structure

Indirect band gap
1.6213
eV
Direct band gap
1.6217
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_54_spg15

Decomposition

Ca2TaN3 Ba2TaN3

Computed at

2024-09-14 03:54:55.821779

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: agm065337026).

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 agm065337026
data_agm065337026
_cell_length_a     6.55140
_cell_length_b     6.55140
_cell_length_c     5.81129
_cell_angle_alpha  86.08897
_cell_angle_beta   86.08897
_cell_angle_gamma  125.41443
_cell_volume       201.01574
_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 0.25350 0.74650 0.25000 1.00000
  Ba2 Ba 0.74650 0.25350 0.75000 1.00000
  Ca1 Ca 0.57171 0.42829 0.25000 1.00000
  Ca2 Ca 0.42829 0.57171 0.75000 1.00000
  Ta1 Ta 0.05339 0.94661 0.75000 1.00000
  Ta2 Ta 0.94661 0.05339 0.25000 1.00000
  N1 N 0.25269 0.19074 0.00534 1.00000
  N2 N 0.80926 0.74731 0.49466 1.00000
  N3 N 0.21980 0.78020 0.75000 1.00000
  N4 N 0.74731 0.80926 0.99466 1.00000
  N5 N 0.19074 0.25269 0.50534 1.00000
  N6 N 0.78020 0.21980 0.25000 1.00000
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