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K2Ac(TcN3)2

Alexandria ALEX

Alex-ID: agm004579009 · Space group: C2/m (#12)

Basic Information

Formula
K2Ac(TcN3)2
Alex-ID
agm004579009
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.47
ų
Cell a
6.4228
Å
Cell b
6.4005
Å
Cell c
7.6118
Å
α angle
117.64
°
β angle
90.00
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ac(TcN3)2
K
2.00 · 18.2%
Ac
1.00 · 9.1%
Tc
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
-0.3963
eV/atom
Corrected total energy
-79.1188
eV
Raw total energy
-79.1188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.0708
Total magnetisation
1.0313
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

KN3 Tc3N K3TcN3 AcTcN2

Computed at

2022-06-24 06:46:17.348000

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: agm004579009).

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 agm004579009
data_agm004579009
_cell_length_a     6.42284
_cell_length_b     6.40048
_cell_length_c     7.61182
_cell_angle_alpha  117.63697
_cell_angle_beta   90.00000
_cell_angle_gamma  120.11565
_cell_volume       228.46660
_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
  K1 K 0.70463 0.40925 0.17252 1.00000
  K2 K 0.29537 0.59075 0.82748 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.96454 0.92907 0.79930 1.00000
  Tc2 Tc 0.03546 0.07093 0.20070 1.00000
  N1 N 0.77476 0.54952 0.64345 1.00000
  N2 N 0.18600 0.90972 0.21950 1.00000
  N3 N 0.27628 0.09028 0.78050 1.00000
  N4 N 0.81400 0.09028 0.78050 1.00000
  N5 N 0.72372 0.90972 0.21950 1.00000
  N6 N 0.22524 0.45048 0.35655 1.00000
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