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LiTa3(CrN2)4

Alexandria ALEX

Alex-ID: agm062149668 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiTa3(CrN2)4
Alex-ID
agm062149668
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.25
ų
Cell a
5.9037
Å
Cell b
5.9037
Å
Cell c
5.9037
Å
α angle
62.39
°
β angle
62.39
°
γ angle
62.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa3(CrN2)4
Li
1.00 · 6.3%
Ta
3.00 · 18.8%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.9382
eV/atom
Corrected total energy
-154.5961
eV
Raw total energy
-154.5961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0450
Total magnetisation
8.6548
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiTa3N4 CrN

Computed at

2024-08-08 01:03:05.792483

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: agm062149668).

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 agm062149668
data_agm062149668
_cell_length_a     5.90366
_cell_length_b     5.90366
_cell_length_c     5.90366
_cell_angle_alpha  62.38924
_cell_angle_beta   62.38924
_cell_angle_gamma  62.38924
_cell_volume       153.24881
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.25502 0.25502 0.75026 1.00000
  N2 N 0.25502 0.75026 0.25502 1.00000
  N3 N 0.24450 0.24450 0.24450 1.00000
  N4 N 0.75026 0.25502 0.25502 1.00000
  N5 N 0.24974 0.74498 0.74498 1.00000
  N6 N 0.75550 0.75550 0.75550 1.00000
  N7 N 0.74498 0.24974 0.74498 1.00000
  N8 N 0.74498 0.74498 0.24974 1.00000
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