Navigation

HEAS Data Platform · Materials Science Database

Ta3Al(CrN3)2

Alexandria ALEX

Alex-ID: agm047504082 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Al(CrN3)2
Alex-ID
agm047504082
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.75
ų
Cell a
5.1997
Å
Cell b
5.1997
Å
Cell c
5.2298
Å
α angle
81.04
°
β angle
81.04
°
γ angle
118.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Al(CrN3)2
Ta
3.00 · 25.0%
Al
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2552
eV/atom
Formation energy
-0.9351
eV/atom
Corrected total energy
-117.4862
eV
Raw total energy
-117.4862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
4.9778
Total magnetisation
4.1271
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TaN AlN CrN

Computed at

2024-10-22 13:28:19.249678

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: agm047504082).

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 agm047504082
data_agm047504082
_cell_length_a     5.19966
_cell_length_b     5.19966
_cell_length_c     5.22983
_cell_angle_alpha  81.04308
_cell_angle_beta   81.04308
_cell_angle_gamma  118.96954
_cell_volume       117.74586
_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
  Ta1 Ta 0.81744 0.18256 0.50000 1.00000
  Ta2 Ta 0.18256 0.81744 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.66750 0.33250 0.00000 1.00000
  Cr2 Cr 0.33250 0.66750 0.00000 1.00000
  N1 N 0.61045 0.92852 0.22071 1.00000
  N2 N 0.76091 0.76091 0.75693 1.00000
  N3 N 0.38955 0.07148 0.77929 1.00000
  N4 N 0.92852 0.61045 0.22071 1.00000
  N5 N 0.23909 0.23909 0.24307 1.00000
  N6 N 0.07148 0.38955 0.77929 1.00000
Get direct link