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Zr6TcN4

Alexandria ALEX

Alex-ID: agm006088030 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Zr6TcN4
Alex-ID
agm006088030
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
320.11
ų
Cell a
3.3140
Å
Cell b
5.8070
Å
Cell c
17.3555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6TcN4
Zr
12.00 · 54.5%
Tc
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-1.4156
eV/atom
Corrected total energy
-218.0725
eV
Raw total energy
-218.0725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.7444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_215_spg63

Decomposition

Zr6N5 Zr2N ZrTc

Computed at

2023-10-07 04:14:22

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: agm006088030).

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 agm006088030
data_agm006088030
_cell_length_a     3.31403
_cell_length_b     5.80697
_cell_length_c     17.35548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.57971
_cell_volume       320.11024
_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 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.04264 0.08527 0.34852 1.00000
  Zr4 Zr 0.95736 0.91473 0.65148 1.00000
  Zr5 Zr 0.95736 0.91473 0.84852 1.00000
  Zr6 Zr 0.04264 0.08527 0.15148 1.00000
  Zr7 Zr 0.77527 0.55055 0.41808 1.00000
  Zr8 Zr 0.22473 0.44945 0.58192 1.00000
  Zr9 Zr 0.22473 0.44945 0.91808 1.00000
  Zr10 Zr 0.77527 0.55055 0.08192 1.00000
  Zr11 Zr 0.34807 0.69614 0.25000 1.00000
  Zr12 Zr 0.65193 0.30386 0.75000 1.00000
  Tc1 Tc 0.66534 0.33069 0.25000 1.00000
  Tc2 Tc 0.33466 0.66931 0.75000 1.00000
  N1 N 0.86070 0.72141 0.53735 1.00000
  N2 N 0.40624 0.81249 0.11934 1.00000
  N3 N 0.13930 0.27859 0.46265 1.00000
  N4 N 0.59376 0.18751 0.88066 1.00000
  N5 N 0.86070 0.72141 0.96265 1.00000
  N6 N 0.13930 0.27859 0.03735 1.00000
  N7 N 0.59376 0.18751 0.61934 1.00000
  N8 N 0.40624 0.81249 0.38066 1.00000
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