Sr5(TcN3)2

Alexandria ALEX

Alex-ID: agm005658913 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Sr5(TcN3)2

Alex-ID

agm005658913

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

456.88

Å³

Cell a

3.6628

Cell b

10.4987

Cell c

12.6059

α angle

90.00

β angle

70.48

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5(TcN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1987

eV/atom

Formation energy

-0.5991

eV/atom

Corrected total energy

-169.3652

Raw total energy

-169.3652

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0153

DOS at Fermi level

21.1847

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_70_spg14

Decomposition

Sr3TcN4 Sr3TcN3 Tc

Computed at

2023-06-20 11:36:35.058259

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: agm005658913).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005658913
data_agm005658913
_cell_length_a     3.66276
_cell_length_b     10.49873
_cell_length_c     12.60594
_cell_angle_alpha  90.00000
_cell_angle_beta   70.47602
_cell_angle_gamma  90.00000
_cell_volume       456.88092
_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 0.22801 0.33639 0.48613 1.00000
  Sr2 Sr 0.77199 0.66361 0.51387 1.00000
  Sr3 Sr 0.77199 0.83639 0.01387 1.00000
  Sr4 Sr 0.22801 0.16361 0.98613 1.00000
  Sr5 Sr 0.51459 0.58569 0.25334 1.00000
  Sr6 Sr 0.48541 0.41431 0.74666 1.00000
  Sr7 Sr 0.48541 0.08569 0.24666 1.00000
  Sr8 Sr 0.51459 0.91431 0.75334 1.00000
  Sr9 Sr 0.50000 0.50000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.97728 0.33420 0.26586 1.00000
  Tc2 Tc 0.02272 0.66580 0.73414 1.00000
  Tc3 Tc 0.02272 0.83420 0.23414 1.00000
  Tc4 Tc 0.97728 0.16580 0.76586 1.00000
  N1 N 0.83899 0.19033 0.37116 1.00000
  N2 N 0.16101 0.80967 0.62884 1.00000
  N3 N 0.16101 0.69033 0.12884 1.00000
  N4 N 0.83899 0.30967 0.87116 1.00000
  N5 N 0.55703 0.33284 0.19431 1.00000
  N6 N 0.44296 0.66716 0.80569 1.00000
  N7 N 0.44297 0.83284 0.30569 1.00000
  N8 N 0.55704 0.16716 0.69431 1.00000
  N9 N 0.87076 0.47249 0.37065 1.00000
  N10 N 0.12924 0.52751 0.62935 1.00000
  N11 N 0.12924 0.97249 0.12935 1.00000
  N12 N 0.87076 0.02751 0.87065 1.00000

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