Navigation

HEAS Data Platform · Materials Science Database

ThTcN3

Alexandria ALEX

Alex-ID: agm014741606 · Space group: R3c (#161)

Basic Information

Formula
ThTcN3
Alex-ID
agm014741606
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
125.02
ų
Cell a
5.5843
Å
Cell b
5.5843
Å
Cell c
5.5843
Å
α angle
60.68
°
β angle
60.68
°
γ angle
60.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTcN3
Th
2.00 · 20.0%
Tc
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.9724
eV/atom
Corrected total energy
-93.0153
eV
Raw total energy
-93.0153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_29_spg167

Decomposition

Th3Tc5N12 Th3TcN6

Computed at

2024-06-27 07:23:54.541630

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: agm014741606).

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 agm014741606
data_agm014741606
_cell_length_a     5.58435
_cell_length_b     5.58435
_cell_length_c     5.58435
_cell_angle_alpha  60.67659
_cell_angle_beta   60.67659
_cell_angle_gamma  60.67659
_cell_volume       125.02181
_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 0.76549 0.76549 0.76549 1.00000
  Th2 Th 0.26549 0.26549 0.26549 1.00000
  Tc1 Tc 0.50372 0.50372 0.50372 1.00000
  Tc2 Tc 0.00372 0.00372 0.00372 1.00000
  N1 N 0.23919 0.66550 0.82603 1.00000
  N2 N 0.73919 0.32603 0.16550 1.00000
  N3 N 0.32603 0.16550 0.73919 1.00000
  N4 N 0.82603 0.23919 0.66550 1.00000
  N5 N 0.16550 0.73919 0.32603 1.00000
  N6 N 0.66550 0.82603 0.23919 1.00000
Get direct link