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ZrTcN

Alexandria ALEX

Alex-ID: agm002108136 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ZrTcN
Alex-ID
agm002108136
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
165.51
ų
Cell a
7.9593
Å
Cell b
6.5588
Å
Cell c
3.1705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcN
Zr
4.00 · 33.3%
Tc
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2988
eV/atom
Formation energy
-0.9513
eV/atom
Corrected total energy
-118.8822
eV
Raw total energy
-118.8822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.9367
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_5642_spg65

Decomposition

Tc ZrN

Computed at

2021-11-12 11:17:38.077830

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: agm002108136).

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 agm002108136
data_agm002108136
_cell_length_a     7.95928
_cell_length_b     6.55877
_cell_length_c     3.17046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.50754
_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 0.21385 0.00000 0.00000 1.00000
  Zr2 Zr 0.78615 0.00000 0.00000 1.00000
  Zr3 Zr 0.71385 0.50000 0.00000 1.00000
  Zr4 Zr 0.28615 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.69779 0.50000 1.00000
  Tc2 Tc 0.00000 0.30221 0.50000 1.00000
  Tc3 Tc 0.50000 0.19779 0.50000 1.00000
  Tc4 Tc 0.50000 0.80221 0.50000 1.00000
  N1 N 0.25000 0.25000 0.50000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
  N3 N 0.75000 0.25000 0.50000 1.00000
  N4 N 0.75000 0.75000 0.50000 1.00000
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