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Ca3(TaN2)2

Alexandria ALEX

Alex-ID: agm005273232 · Space group: C2/c (#15)

Basic Information

Formula
Ca3(TaN2)2
Alex-ID
agm005273232
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.85
ų
Cell a
8.4586
Å
Cell b
8.4586
Å
Cell c
5.3458
Å
α angle
86.46
°
β angle
86.46
°
γ angle
56.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(TaN2)2
Ca
6.00 · 33.3%
Ta
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2841
eV/atom
Formation energy
-1.0254
eV/atom
Corrected total energy
-141.5004
eV
Raw total energy
-141.5004
eV

Electronic Structure

Indirect band gap
0.0795
eV
Direct band gap
0.1462
eV
DOS at Fermi level
5.1341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_150_spg15

Decomposition

Ca2TaN3 Ta2N Ca

Computed at

2023-05-07 15:12:41.536639

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: agm005273232).

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 agm005273232
data_agm005273232
_cell_length_a     8.45855
_cell_length_b     8.45855
_cell_length_c     5.34584
_cell_angle_alpha  86.45743
_cell_angle_beta   86.45743
_cell_angle_gamma  56.14596
_cell_volume       316.85378
_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 0.99032 0.74267 0.50808 1.00000
  Ca2 Ca 0.25733 0.00968 0.99192 1.00000
  Ca3 Ca 0.00968 0.25733 0.49192 1.00000
  Ca4 Ca 0.74267 0.99032 0.00808 1.00000
  Ca5 Ca 0.39535 0.60465 0.25000 1.00000
  Ca6 Ca 0.60465 0.39535 0.75000 1.00000
  Ta1 Ta 0.79355 0.58830 0.06339 1.00000
  Ta2 Ta 0.41170 0.20645 0.43661 1.00000
  Ta3 Ta 0.20645 0.41170 0.93661 1.00000
  Ta4 Ta 0.58830 0.79355 0.56339 1.00000
  N1 N 0.99920 0.66160 0.05926 1.00000
  N2 N 0.33840 0.00080 0.44074 1.00000
  N3 N 0.00080 0.33840 0.94074 1.00000
  N4 N 0.66160 0.99920 0.55926 1.00000
  N5 N 0.68975 0.54122 0.39393 1.00000
  N6 N 0.45878 0.31025 0.10607 1.00000
  N7 N 0.31025 0.45878 0.60607 1.00000
  N8 N 0.54122 0.68975 0.89393 1.00000
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