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Sr2Tc2As2N

Alexandria ALEX

Alex-ID: agm022888131 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr2Tc2As2N
Alex-ID
agm022888131
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.21
ų
Cell a
4.0119
Å
Cell b
6.1019
Å
Cell c
6.7522
Å
α angle
98.74
°
β angle
107.31
°
γ angle
109.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tc2As2N
Sr
2.00 · 28.6%
Tc
2.00 · 28.6%
As
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7800
eV/atom
Corrected total energy
-46.8223
eV
Raw total energy
-46.8223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

Sr2Tc2As2N

Computed at

2025-05-06 12:04:17

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: agm022888131).

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 agm022888131
data_agm022888131
_cell_length_a     4.01187
_cell_length_b     6.10189
_cell_length_c     6.75221
_cell_angle_alpha  98.74047
_cell_angle_beta   107.30548
_cell_angle_gamma  109.19077
_cell_volume       143.21102
_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 0.74415 0.18356 0.30469 1.00000
  Sr2 Sr 0.25585 0.81644 0.69531 1.00000
  Tc1 Tc 0.12149 0.30505 0.93791 1.00000
  Tc2 Tc 0.87851 0.69495 0.06209 1.00000
  As1 As 0.45972 0.64157 0.27752 1.00000
  As2 As 0.54028 0.35843 0.72248 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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