Navigation

HEAS Data Platform · Materials Science Database

Th2TcN4

Alexandria ALEX

Alex-ID: agm006040904 · Space group: Cmce (#64)

Basic Information

Formula
Th2TcN4
Alex-ID
agm006040904
Elements
3
Sites
14
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
194.67
ų
Cell a
5.4902
Å
Cell b
5.6364
Å
Cell c
6.8637
Å
α angle
90.00
°
β angle
113.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2TcN4
Th
4.00 · 28.6%
Tc
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.3490
eV/atom
Corrected total energy
-132.9277
eV
Raw total energy
-132.9277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_25_spg64

Decomposition

Tc3N Th3N4 Th3TcN6

Computed at

2023-10-14 05:34:40

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: agm006040904).

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 agm006040904
data_agm006040904
_cell_length_a     5.49020
_cell_length_b     5.63643
_cell_length_c     6.86368
_cell_angle_alpha  90.00000
_cell_angle_beta   113.57476
_cell_angle_gamma  90.00000
_cell_volume       194.67068
_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
  Th1 Th 0.64224 0.01544 0.28448 1.00000
  Th2 Th 0.35776 0.98456 0.71552 1.00000
  Th3 Th 0.85776 0.51544 0.71552 1.00000
  Th4 Th 0.14224 0.48456 0.28448 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  N1 N 0.82294 0.94986 0.64588 1.00000
  N2 N 0.17706 0.05014 0.35412 1.00000
  N3 N 0.67706 0.44986 0.35412 1.00000
  N4 N 0.32294 0.55014 0.64588 1.00000
  N5 N 0.73692 0.25000 0.97384 1.00000
  N6 N 0.76308 0.75000 0.02616 1.00000
  N7 N 0.23692 0.25000 0.97384 1.00000
  N8 N 0.26308 0.75000 0.02616 1.00000
Get direct link