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SrTcN3

Alexandria ALEX

Alex-ID: agm003104875 · Space group: P1 (#1)

Basic Information

Formula
SrTcN3
Alex-ID
agm003104875
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.52
ų
Cell a
4.3501
Å
Cell b
5.6198
Å
Cell c
6.7122
Å
α angle
94.57
°
β angle
100.31
°
γ angle
85.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTcN3
Sr
2.00 · 20.0%
Tc
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.5148
eV/atom
Corrected total energy
-76.9734
eV
Raw total energy
-76.9734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
1.8507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3162_spg1

Decomposition

SrN6 Tc2N SrTcN2

Computed at

2023-03-26 10:50:32.208881

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: agm003104875).

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 agm003104875
data_agm003104875
_cell_length_a     4.35009
_cell_length_b     5.61980
_cell_length_c     6.71223
_cell_angle_alpha  94.56544
_cell_angle_beta   100.30932
_cell_angle_gamma  85.16567
_cell_volume       160.51937
_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 0.57796 0.75330 0.50802 1.00000
  Sr2 Sr 0.93887 0.18569 0.12520 1.00000
  Tc1 Tc 0.21445 0.26152 0.70444 1.00000
  Tc2 Tc 0.19868 0.67146 0.93628 1.00000
  N1 N 0.55830 0.46615 0.83331 1.00000
  N2 N 0.13348 0.71952 0.19271 1.00000
  N3 N 0.85097 0.46893 0.80566 1.00000
  N4 N 0.52369 0.20953 0.32942 1.00000
  N5 N 0.37166 0.21092 0.46686 1.00000
  N6 N 0.17485 0.95500 0.80492 1.00000
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