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TaNb2(CrN2)3

Alexandria ALEX

Alex-ID: agm040643557 · Space group: C2/m (#12)

Basic Information

Formula
TaNb2(CrN2)3
Alex-ID
agm040643557
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.87
ų
Cell a
5.3189
Å
Cell b
5.3189
Å
Cell c
5.1524
Å
α angle
80.14
°
β angle
80.14
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb2(CrN2)3
Ta
1.00 · 8.3%
Nb
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.8289
eV/atom
Corrected total energy
-118.5236
eV
Raw total energy
-118.5236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.7401
Total magnetisation
6.0645
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

NbN TaN CrN

Computed at

2024-08-08 02:03:37.922605

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: agm040643557).

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 agm040643557
data_agm040643557
_cell_length_a     5.31891
_cell_length_b     5.31891
_cell_length_c     5.15238
_cell_angle_alpha  80.13911
_cell_angle_beta   80.13911
_cell_angle_gamma  119.81090
_cell_volume       118.87086
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.66609 0.33391 0.00000 1.00000
  Nb2 Nb 0.33391 0.66609 0.00000 1.00000
  Cr1 Cr 0.82989 0.17011 0.50000 1.00000
  Cr2 Cr 0.17011 0.82989 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.58266 0.90949 0.27081 1.00000
  N2 N 0.76428 0.76428 0.72787 1.00000
  N3 N 0.41734 0.09051 0.72919 1.00000
  N4 N 0.90949 0.58266 0.27081 1.00000
  N5 N 0.23572 0.23572 0.27213 1.00000
  N6 N 0.09051 0.41734 0.72919 1.00000
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