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Na5Tc2N5

Alexandria ALEX

Alex-ID: agm005647314 · Space group: C2/m (#12)

Basic Information

Formula
Na5Tc2N5
Alex-ID
agm005647314
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.53
ų
Cell a
3.1414
Å
Cell b
5.8952
Å
Cell c
9.5269
Å
α angle
69.24
°
β angle
80.51
°
γ angle
74.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Tc2N5
Na
5.00 · 41.7%
Tc
2.00 · 16.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.2535
eV/atom
Corrected total energy
-70.1318
eV
Raw total energy
-70.1317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
1.4778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Na3TcN3 Tc

Computed at

2023-06-19 04:58:15.362149

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: agm005647314).

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 agm005647314
data_agm005647314
_cell_length_a     3.14139
_cell_length_b     5.89523
_cell_length_c     9.52692
_cell_angle_alpha  69.24213
_cell_angle_beta   80.51030
_cell_angle_gamma  74.54809
_cell_volume       158.52834
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.32555 0.26863 0.08026 1.00000
  Na3 Na 0.23211 0.16739 0.36839 1.00000
  Na4 Na 0.76789 0.83261 0.63161 1.00000
  Na5 Na 0.67445 0.73137 0.91974 1.00000
  Tc1 Tc 0.97474 0.24689 0.80364 1.00000
  Tc2 Tc 0.02526 0.75311 0.19636 1.00000
  N1 N 0.89953 0.83743 0.36350 1.00000
  N2 N 0.36163 0.48501 0.79172 1.00000
  N3 N 0.63837 0.51499 0.20828 1.00000
  N4 N 0.10047 0.16257 0.63650 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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