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SrZrTcN3

Alexandria ALEX

Alex-ID: agm005040643 · Space group: P2_1/m (#11)

Basic Information

Formula
SrZrTcN3
Alex-ID
agm005040643
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
192.71
ų
Cell a
3.2470
Å
Cell b
7.4071
Å
Cell c
8.1425
Å
α angle
100.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZrTcN3
Sr
2.00 · 16.7%
Zr
2.00 · 16.7%
Tc
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-0.9498
eV/atom
Corrected total energy
-100.3198
eV
Raw total energy
-100.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2088
eV
DOS at Fermi level
2.8188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

SrZrN2 SrTcN2 SrZr5N7 Tc3N

Computed at

2022-07-09 04:50:42.186764

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: agm005040643).

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 agm005040643
data_agm005040643
_cell_length_a     3.24696
_cell_length_b     7.40714
_cell_length_c     8.14253
_cell_angle_alpha  100.24205
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.71243
_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
  Sr1 Sr 0.75000 0.82694 0.80544 1.00000
  Sr2 Sr 0.25000 0.17306 0.19456 1.00000
  Zr1 Zr 0.25000 0.63764 0.13326 1.00000
  Zr2 Zr 0.75000 0.36236 0.86674 1.00000
  Tc1 Tc 0.25000 0.10462 0.59107 1.00000
  Tc2 Tc 0.75000 0.89538 0.40893 1.00000
  N1 N 0.25000 0.82579 0.54491 1.00000
  N2 N 0.75000 0.85326 0.15740 1.00000
  N3 N 0.75000 0.43094 0.12652 1.00000
  N4 N 0.75000 0.17421 0.45509 1.00000
  N5 N 0.25000 0.56906 0.87348 1.00000
  N6 N 0.25000 0.14674 0.84260 1.00000
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