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TaCr5N6

Alexandria ALEX

Alex-ID: agm034225687 · Space group: C2/m (#12)

Basic Information

Formula
TaCr5N6
Alex-ID
agm034225687
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.43
ų
Cell a
6.6461
Å
Cell b
6.6461
Å
Cell c
5.9218
Å
α angle
77.14
°
β angle
77.14
°
γ angle
26.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr5N6
Ta
1.00 · 8.3%
Cr
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
-0.6780
eV/atom
Corrected total energy
-115.8206
eV
Raw total energy
-115.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
9.2756
Total magnetisation
12.6578
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CrN TaN

Computed at

2024-10-15 00:34:43.503020

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: agm034225687).

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 agm034225687
data_agm034225687
_cell_length_a     6.64608
_cell_length_b     6.64608
_cell_length_c     5.92182
_cell_angle_alpha  77.14045
_cell_angle_beta   77.14045
_cell_angle_gamma  26.19998
_cell_volume       112.42880
_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 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.17199 0.17199 0.16832 1.00000
  Cr3 Cr 0.82801 0.82801 0.83168 1.00000
  Cr4 Cr 0.17225 0.17225 0.65903 1.00000
  Cr5 Cr 0.82775 0.82775 0.34097 1.00000
  N1 N 0.66839 0.66839 0.91486 1.00000
  N2 N 0.33444 0.33444 0.58245 1.00000
  N3 N 0.33161 0.33161 0.08514 1.00000
  N4 N 0.00016 0.00016 0.25702 1.00000
  N5 N 0.99984 0.99984 0.74298 1.00000
  N6 N 0.66556 0.66556 0.41755 1.00000
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