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Zr3TaCr3N8

Alexandria ALEX

Alex-ID: agm047136162 · Space group: R-3m (#166)

Basic Information

Formula
Zr3TaCr3N8
Alex-ID
agm047136162
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.04
ų
Cell a
6.0056
Å
Cell b
6.0056
Å
Cell c
6.0056
Å
α angle
63.81
°
β angle
63.81
°
γ angle
63.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3TaCr3N8
Zr
3.00 · 20.0%
Ta
1.00 · 6.7%
Cr
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-1.1900
eV/atom
Corrected total energy
-147.8368
eV
Raw total energy
-147.8368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2674
Total magnetisation
7.0079
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Zr5N6 Ta3N5 ZrN CrN

Computed at

2024-08-14 23:55:22.924890

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: agm047136162).

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 agm047136162
data_agm047136162
_cell_length_a     6.00563
_cell_length_b     6.00563
_cell_length_c     6.00563
_cell_angle_alpha  63.81145
_cell_angle_beta   63.81145
_cell_angle_gamma  63.81145
_cell_volume       166.04241
_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
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.75791 0.75791 0.75791 1.00000
  N2 N 0.24209 0.24209 0.24209 1.00000
  N3 N 0.77113 0.24204 0.24204 1.00000
  N4 N 0.22887 0.75796 0.75796 1.00000
  N5 N 0.24204 0.77113 0.24204 1.00000
  N6 N 0.75796 0.22887 0.75796 1.00000
  N7 N 0.24204 0.24204 0.77113 1.00000
  N8 N 0.75796 0.75796 0.22887 1.00000
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