Na5(TcN3)2

Alexandria ALEX

Alex-ID: agm005656784 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Na5(TcN3)2

Alex-ID

agm005656784

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

431.09

Å³

Cell a

6.0020

Cell b

6.0020

Cell c

13.8042

α angle

84.96

β angle

84.96

γ angle

60.62

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(TcN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0497

eV/atom

Formation energy

-0.3379

eV/atom

Corrected total energy

-158.8705

Raw total energy

-158.8705

Electronic Structure

Indirect band gap

0.0346

Direct band gap

0.3038

DOS at Fermi level

4.6427

Total magnetisation

1.7992

μB

Additional Information

Prototype ID

A2B5C6_33_spg15

Decomposition

Na3TcN3 Tc2N NaN3

Computed at

2023-06-20 09:48:58.557274

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: agm005656784).

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 agm005656784
data_agm005656784
_cell_length_a     6.00199
_cell_length_b     6.00199
_cell_length_c     13.80422
_cell_angle_alpha  84.95503
_cell_angle_beta   84.95504
_cell_angle_gamma  60.62492
_cell_volume       431.09132
_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 0.66523 0.16739 0.01035 1.00000
  Na2 Na 0.83261 0.33477 0.48965 1.00000
  Na3 Na 0.33477 0.83261 0.98965 1.00000
  Na4 Na 0.16739 0.66523 0.51035 1.00000
  Na5 Na 0.80920 0.89863 0.71130 1.00000
  Na6 Na 0.10137 0.19080 0.78870 1.00000
  Na7 Na 0.19080 0.10137 0.28870 1.00000
  Na8 Na 0.89863 0.80920 0.21130 1.00000
  Na9 Na 0.40945 0.59055 0.75000 1.00000
  Na10 Na 0.59055 0.40945 0.25000 1.00000
  Tc1 Tc 0.36294 0.07200 0.58458 1.00000
  Tc2 Tc 0.92800 0.63706 0.91542 1.00000
  Tc3 Tc 0.63706 0.92800 0.41542 1.00000
  Tc4 Tc 0.07200 0.36294 0.08458 1.00000
  N1 N 0.13508 0.97614 0.62971 1.00000
  N2 N 0.02386 0.86492 0.87029 1.00000
  N3 N 0.86492 0.02386 0.37029 1.00000
  N4 N 0.97614 0.13508 0.12971 1.00000
  N5 N 0.39013 0.27248 0.66425 1.00000
  N6 N 0.72752 0.60987 0.83575 1.00000
  N7 N 0.60987 0.72752 0.33575 1.00000
  N8 N 0.27248 0.39013 0.16425 1.00000
  N9 N 0.69480 0.78045 0.54874 1.00000
  N10 N 0.21955 0.30520 0.95126 1.00000
  N11 N 0.30520 0.21955 0.45126 1.00000
  N12 N 0.78045 0.69480 0.04874 1.00000

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