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Ac(TcN2)2

Alexandria ALEX

Alex-ID: agm003450100 · Space group: Cccm (#66)

Alexandria Database API

Basic Information

Formula
Ac(TcN2)2
Alex-ID
agm003450100
Elements
3
Sites
14
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
225.00
ų
Cell a
5.3811
Å
Cell b
5.3811
Å
Cell c
9.1262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(TcN2)2
Ac
2.00 · 14.3%
Tc
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.5991
eV/atom
Corrected total energy
-121.6881
eV
Raw total energy
-121.6881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
4.9524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_246_spg66

Decomposition

Ac2Tc2N5 Ac3Tc5N12 Tc2N

Computed at

2022-02-18 08:21:50.883734

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: agm003450100).

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 agm003450100
data_agm003450100
_cell_length_a     5.38114
_cell_length_b     5.38114
_cell_length_c     9.12622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.63228
_cell_volume       225.00322
_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 0.50000 0.50000 0.25000 1.00000
  Ac2 Ac 0.50000 0.50000 0.75000 1.00000
  Tc1 Tc 0.23381 0.76808 0.00000 1.00000
  Tc2 Tc 0.76619 0.23192 0.00000 1.00000
  Tc3 Tc 0.23192 0.76619 0.50000 1.00000
  Tc4 Tc 0.76808 0.23381 0.50000 1.00000
  N1 N 0.61802 0.81588 0.00000 1.00000
  N2 N 0.38198 0.18412 0.00000 1.00000
  N3 N 0.18412 0.38198 0.50000 1.00000
  N4 N 0.81588 0.61802 0.50000 1.00000
  N5 N 0.50000 0.00000 0.34569 1.00000
  N6 N 0.00000 0.50000 0.15431 1.00000
  N7 N 0.50000 0.00000 0.65431 1.00000
  N8 N 0.00000 0.50000 0.84569 1.00000
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