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Ac3(TcN3)2

Alexandria ALEX

Alex-ID: agm003348879 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac3(TcN3)2
Alex-ID
agm003348879
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.99
ų
Cell a
4.0052
Å
Cell b
4.0052
Å
Cell c
10.8483
Å
α angle
100.64
°
β angle
100.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(TcN3)2
Ac
3.00 · 27.3%
Tc
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.9896
eV/atom
Corrected total energy
-91.6572
eV
Raw total energy
-91.6572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

Ac2Tc2N5 Ac3TcN5 AcTcN2

Computed at

2022-02-02 18:26:49.581186

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: agm003348879).

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 agm003348879
data_agm003348879
_cell_length_a     4.00517
_cell_length_b     4.00517
_cell_length_c     10.84829
_cell_angle_alpha  100.63775
_cell_angle_beta   100.63775
_cell_angle_gamma  90.00000
_cell_volume       167.98663
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.81708 0.81708 0.63416 1.00000
  Ac3 Ac 0.18292 0.18292 0.36584 1.00000
  Tc1 Tc 0.40468 0.40468 0.80936 1.00000
  Tc2 Tc 0.59532 0.59532 0.19064 1.00000
  N1 N 0.08845 0.58846 0.17691 1.00000
  N2 N 0.58845 0.08846 0.17691 1.00000
  N3 N 0.91155 0.41154 0.82309 1.00000
  N4 N 0.41155 0.91154 0.82309 1.00000
  N5 N 0.69493 0.69493 0.38986 1.00000
  N6 N 0.30507 0.30507 0.61014 1.00000
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