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Na3U2TcN6

Alexandria ALEX

Alex-ID: agm004620108 · Space group: C2/m (#12)

Basic Information

Formula
Na3U2TcN6
Alex-ID
agm004620108
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.63
ų
Cell a
3.4405
Å
Cell b
6.7951
Å
Cell c
7.5548
Å
α angle
106.36
°
β angle
103.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3U2TcN6
Na
3.00 · 25.0%
U
2.00 · 16.7%
Tc
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.9286
eV/atom
Corrected total energy
-95.7572
eV
Raw total energy
-95.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.8109
Total magnetisation
1.9973
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaUN2 Na3TcN3 UN2 Tc

Computed at

2022-06-28 07:30:00.957093

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: agm004620108).

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 agm004620108
data_agm004620108
_cell_length_a     3.44048
_cell_length_b     6.79506
_cell_length_c     7.55480
_cell_angle_alpha  106.35805
_cell_angle_beta   103.16180
_cell_angle_gamma  90.00000
_cell_volume       164.62786
_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 0.00000 1.00000
  Na2 Na 0.84047 0.17213 0.68093 1.00000
  Na3 Na 0.15953 0.82787 0.31907 1.00000
  U1 U 0.83980 0.68762 0.67960 1.00000
  U2 U 0.16020 0.31238 0.32040 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  N1 N 0.34729 0.89157 0.69458 1.00000
  N2 N 0.68038 0.53656 0.36076 1.00000
  N3 N 0.65271 0.10843 0.30542 1.00000
  N4 N 0.01072 0.20857 0.02143 1.00000
  N5 N 0.98928 0.79143 0.97857 1.00000
  N6 N 0.31962 0.46344 0.63924 1.00000
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