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YZr2(TaN2)3

Alexandria ALEX

Alex-ID: agm033193769 · Space group: C2/m (#12)

Basic Information

Formula
YZr2(TaN2)3
Alex-ID
agm033193769
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.47
ų
Cell a
7.2225
Å
Cell b
7.2225
Å
Cell c
6.4685
Å
α angle
76.71
°
β angle
76.71
°
γ angle
25.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr2(TaN2)3
Y
1.00 · 8.3%
Zr
2.00 · 16.7%
Ta
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-1.4963
eV/atom
Corrected total energy
-124.7881
eV
Raw total energy
-124.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.7783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

YZr4N5 YZrN2 TaN

Computed at

2024-10-15 05:42:17.871340

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: agm033193769).

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 agm033193769
data_agm033193769
_cell_length_a     7.22246
_cell_length_b     7.22246
_cell_length_c     6.46851
_cell_angle_alpha  76.71022
_cell_angle_beta   76.71022
_cell_angle_gamma  25.55819
_cell_volume       141.47161
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.82944 0.82944 0.83729 1.00000
  Zr2 Zr 0.17056 0.17056 0.16271 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.83098 0.83098 0.33020 1.00000
  Ta3 Ta 0.16902 0.16902 0.66980 1.00000
  N1 N 0.32776 0.32776 0.57291 1.00000
  N2 N 0.65987 0.65987 0.91029 1.00000
  N3 N 0.67224 0.67224 0.42709 1.00000
  N4 N 0.99748 0.99748 0.23183 1.00000
  N5 N 0.00252 0.00252 0.76817 1.00000
  N6 N 0.34013 0.34013 0.08971 1.00000
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