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Ca3Ta3N5

Alexandria ALEX

Alex-ID: agm005227979 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca3Ta3N5
Alex-ID
agm005227979
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
337.72
ų
Cell a
5.9728
Å
Cell b
8.0827
Å
Cell c
8.4050
Å
α angle
109.89
°
β angle
106.07
°
γ angle
104.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ta3N5
Ca
6.00 · 27.3%
Ta
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.2352
eV/atom
Formation energy
-1.1101
eV/atom
Corrected total energy
-187.0741
eV
Raw total energy
-187.0741
eV

Electronic Structure

Indirect band gap
0.0307
eV
Direct band gap
0.0894
eV
DOS at Fermi level
4.8834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_19_spg2

Decomposition

Ca2TaN3 Ta2N Ca

Computed at

2023-05-09 02:48:46.914764

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: agm005227979).

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 agm005227979
data_agm005227979
_cell_length_a     5.97280
_cell_length_b     8.08268
_cell_length_c     8.40504
_cell_angle_alpha  109.88876
_cell_angle_beta   106.06892
_cell_angle_gamma  104.93187
_cell_volume       337.71900
_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
  Ca1 Ca 0.71596 0.42762 0.59898 1.00000
  Ca2 Ca 0.28404 0.57238 0.40102 1.00000
  Ca3 Ca 0.66129 0.84582 0.87046 1.00000
  Ca4 Ca 0.33871 0.15418 0.12954 1.00000
  Ca5 Ca 0.70218 0.65531 0.22168 1.00000
  Ca6 Ca 0.29782 0.34469 0.77832 1.00000
  Ta1 Ta 0.87470 0.29358 0.93610 1.00000
  Ta2 Ta 0.12530 0.70642 0.06390 1.00000
  Ta3 Ta 0.73252 0.99399 0.55949 1.00000
  Ta4 Ta 0.26748 0.00601 0.44051 1.00000
  Ta5 Ta 0.10835 0.86861 0.69653 1.00000
  Ta6 Ta 0.89165 0.13139 0.30347 1.00000
  N1 N 0.02753 0.08426 0.83748 1.00000
  N2 N 0.97247 0.91574 0.16252 1.00000
  N3 N 0.74051 0.70099 0.53896 1.00000
  N4 N 0.25949 0.29901 0.46104 1.00000
  N5 N 0.76240 0.51705 0.91932 1.00000
  N6 N 0.23760 0.48295 0.08068 1.00000
  N7 N 0.42312 0.91880 0.63811 1.00000
  N8 N 0.57688 0.08120 0.36189 1.00000
  N9 N 0.24229 0.78052 0.89075 1.00000
  N10 N 0.75771 0.21948 0.10925 1.00000
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