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Ta2Cr3MoN6

Alexandria ALEX

Alex-ID: agm034404620 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Cr3MoN6
Alex-ID
agm034404620
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.44
ų
Cell a
6.8621
Å
Cell b
6.8621
Å
Cell c
6.0303
Å
α angle
75.65
°
β angle
75.65
°
γ angle
25.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Cr3MoN6
Ta
2.00 · 16.7%
Cr
3.00 · 25.0%
Mo
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1753
eV/atom
Formation energy
-0.7336
eV/atom
Corrected total energy
-119.9240
eV
Raw total energy
-119.9240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
3.9381
Total magnetisation
7.9384
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CrN TaN MoN

Computed at

2024-10-15 00:27:02.610304

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: agm034404620).

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 agm034404620
data_agm034404620
_cell_length_a     6.86208
_cell_length_b     6.86208
_cell_length_c     6.03027
_cell_angle_alpha  75.64758
_cell_angle_beta   75.64758
_cell_angle_gamma  25.54896
_cell_volume       118.44251
_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 0.84477 0.84477 0.31168 1.00000
  Ta2 Ta 0.15523 0.15523 0.68832 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.83225 0.83225 0.82306 1.00000
  Cr3 Cr 0.16775 0.16775 0.17694 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.32891 0.32891 0.06348 1.00000
  N2 N 0.66898 0.66898 0.42277 1.00000
  N3 N 0.67109 0.67109 0.93652 1.00000
  N4 N 0.98934 0.98934 0.73708 1.00000
  N5 N 0.01066 0.01066 0.26292 1.00000
  N6 N 0.33102 0.33102 0.57723 1.00000
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