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SrTc2AsN2

Alexandria ALEX

Alex-ID: agm004746971 · Space group: P2_1/m (#11)

Basic Information

Formula
SrTc2AsN2
Alex-ID
agm004746971
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
238.44
ų
Cell a
5.2845
Å
Cell b
6.4634
Å
Cell c
7.4023
Å
α angle
109.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTc2AsN2
Sr
2.00 · 16.7%
Tc
4.00 · 33.3%
As
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.4765
eV/atom
Corrected total energy
-91.6703
eV
Raw total energy
-91.6703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
6.6913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_235_spg11

Decomposition

Sr2Tc2As2N Tc2As3 Tc2N SrN6

Computed at

2022-07-11 12:34:51.465670

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: agm004746971).

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 agm004746971
data_agm004746971
_cell_length_a     5.28449
_cell_length_b     6.46336
_cell_length_c     7.40228
_cell_angle_alpha  109.42481
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.43755
_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 0.33692 0.66686 1.00000
  Sr2 Sr 0.25000 0.66308 0.33314 1.00000
  Tc1 Tc 0.49888 0.12453 0.19514 1.00000
  Tc2 Tc 0.00112 0.12453 0.19514 1.00000
  Tc3 Tc 0.99888 0.87547 0.80486 1.00000
  Tc4 Tc 0.50112 0.87547 0.80486 1.00000
  As1 As 0.25000 0.23098 0.94675 1.00000
  As2 As 0.75000 0.76902 0.05325 1.00000
  N1 N 0.25000 0.05448 0.35197 1.00000
  N2 N 0.25000 0.65735 0.68864 1.00000
  N3 N 0.75000 0.94552 0.64803 1.00000
  N4 N 0.75000 0.34265 0.31136 1.00000
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