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TaCrN

Alexandria ALEX

Alex-ID: agm002102913 · Space group: Cm (#8)

Basic Information

Formula
TaCrN
Alex-ID
agm002102913
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
140.64
ų
Cell a
4.3613
Å
Cell b
2.9561
Å
Cell c
10.9103
Å
α angle
90.00
°
β angle
91.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCrN
Ta
4.00 · 33.3%
Cr
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2476
eV/atom
Formation energy
-0.6649
eV/atom
Corrected total energy
-125.6930
eV
Raw total energy
-125.6930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
8.7282
Total magnetisation
0.4189
μB

Additional Information

Prototype ID

ABC_4349_spg8

Decomposition

Cr TaN

Computed at

2021-11-11 22:15:54.760970

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: agm002102913).

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 agm002102913
data_agm002102913
_cell_length_a     4.36131
_cell_length_b     2.95613
_cell_length_c     10.91031
_cell_angle_alpha  90.00000
_cell_angle_beta   91.01148
_cell_angle_gamma  90.00000
_cell_volume       140.64025
_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 0.57771 0.00000 0.13427 1.00000
  Ta2 Ta 0.57771 0.50000 0.63427 1.00000
  Ta3 Ta 0.09809 0.00000 0.79367 1.00000
  Ta4 Ta 0.09809 0.50000 0.29367 1.00000
  Cr1 Cr 0.61070 0.00000 0.40374 1.00000
  Cr2 Cr 0.61070 0.50000 0.90374 1.00000
  Cr3 Cr 0.08905 0.00000 0.52932 1.00000
  Cr4 Cr 0.08905 0.50000 0.02932 1.00000
  N1 N 0.06017 0.00000 0.15247 1.00000
  N2 N 0.06017 0.50000 0.65247 1.00000
  N3 N 0.36028 0.00000 0.95524 1.00000
  N4 N 0.36028 0.50000 0.45524 1.00000
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