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Ca2TaTiN4

Alexandria ALEX

Alex-ID: agm013435264 · Space group: Imma (#74)

Basic Information

Formula
Ca2TaTiN4
Alex-ID
agm013435264
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
191.70
ų
Cell a
6.4716
Å
Cell b
6.4716
Å
Cell c
6.4716
Å
α angle
119.74
°
β angle
120.23
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TaTiN4
Ca
4.00 · 25.0%
Ta
2.00 · 12.5%
Ti
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-1.4955
eV/atom
Corrected total energy
-135.0516
eV
Raw total energy
-135.0516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6011
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ca2TaN3 TiN

Computed at

2024-06-27 07:31:47.983889

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: agm013435264).

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 agm013435264
data_agm013435264
_cell_length_a     6.47164
_cell_length_b     6.47164
_cell_length_c     6.47164
_cell_angle_alpha  119.73818
_cell_angle_beta   120.23105
_cell_angle_gamma  90.02718
_cell_volume       191.69855
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  N1 N 0.20812 0.73471 0.47341 1.00000
  N2 N 0.76130 0.73471 0.02659 1.00000
  N3 N 0.23870 0.26529 0.97341 1.00000
  N4 N 0.79188 0.26529 0.52659 1.00000
  N5 N 0.76169 0.28857 0.02688 1.00000
  N6 N 0.76169 0.73482 0.47312 1.00000
  N7 N 0.23831 0.26518 0.52688 1.00000
  N8 N 0.23831 0.71143 0.97312 1.00000
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