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Na2TcN3

Alexandria ALEX

Alex-ID: agm005694708 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2TcN3
Alex-ID
agm005694708
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
196.81
ų
Cell a
6.3360
Å
Cell b
5.5970
Å
Cell c
6.3360
Å
α angle
90.00
°
β angle
118.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TcN3
Na
4.00 · 33.3%
Tc
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.3221
eV/atom
Corrected total energy
-77.5878
eV
Raw total energy
-77.5878
eV

Electronic Structure

Indirect band gap
1.1128
eV
Direct band gap
1.2804
eV
DOS at Fermi level
-0.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

Na3TcN3 Tc2N NaN3

Computed at

2023-08-23 21:10:57.719253

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: agm005694708).

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 agm005694708
data_agm005694708
_cell_length_a     6.33602
_cell_length_b     5.59695
_cell_length_c     6.33602
_cell_angle_alpha  90.00000
_cell_angle_beta   118.84575
_cell_angle_gamma  90.00000
_cell_volume       196.81129
_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 0.17080 0.46737 0.49561 1.00000
  Na2 Na 0.50439 0.96737 0.82920 1.00000
  Na3 Na 0.49561 0.46737 0.17080 1.00000
  Na4 Na 0.82920 0.96737 0.50439 1.00000
  Tc1 Tc 0.15271 0.95002 0.15271 1.00000
  Tc2 Tc 0.84729 0.45002 0.84729 1.00000
  N1 N 0.16777 0.02174 0.43005 1.00000
  N2 N 0.56995 0.52174 0.83223 1.00000
  N3 N 0.43005 0.02174 0.16777 1.00000
  N4 N 0.83223 0.52174 0.56995 1.00000
  N5 N 0.10341 0.61375 0.10341 1.00000
  N6 N 0.89659 0.11375 0.89659 1.00000
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