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Th4H8N3

Alexandria ALEX

Alex-ID: agm005703909 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Th4H8N3
Alex-ID
agm005703909
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
318.46
ų
Cell a
7.6652
Å
Cell b
7.6652
Å
Cell c
7.6652
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4H8N3
Th
8.00 · 26.7%
H
16.00 · 53.3%
N
6.00 · 20.0%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-0.8861
eV/atom
Corrected total energy
-185.5139
eV
Raw total energy
-185.5139
eV

Electronic Structure

Indirect band gap
0.0032
eV
Direct band gap
0.0032
eV
DOS at Fermi level
6.9962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Th4H15 ThHN H9N

Computed at

2023-06-29 17:59:26.926623

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: agm005703909).

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 agm005703909
data_agm005703909
_cell_length_a     7.66521
_cell_length_b     7.66521
_cell_length_c     7.66522
_cell_angle_alpha  59.99999
_cell_angle_beta   59.99998
_cell_angle_gamma  60.00003
_cell_volume       318.46213
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.50000 0.00000 0.00000 1.00000
  Th5 Th 0.00000 0.50000 0.50000 1.00000
  Th6 Th 0.50000 0.00000 0.50000 1.00000
  Th7 Th 0.00000 0.50000 0.00000 1.00000
  Th8 Th 0.50000 0.50000 0.50000 1.00000
  H1 H 0.62212 0.12596 0.12596 1.00000
  H2 H 0.37788 0.87404 0.87404 1.00000
  H3 H 0.12596 0.12596 0.62212 1.00000
  H4 H 0.12596 0.12596 0.12596 1.00000
  H5 H 0.87404 0.87404 0.37788 1.00000
  H6 H 0.87404 0.87404 0.87404 1.00000
  H7 H 0.12596 0.62212 0.12596 1.00000
  H8 H 0.87404 0.37788 0.87404 1.00000
  H9 H 0.02239 0.32587 0.32587 1.00000
  H10 H 0.97761 0.67413 0.67413 1.00000
  H11 H 0.32587 0.32587 0.02239 1.00000
  H12 H 0.32587 0.32587 0.32587 1.00000
  H13 H 0.67413 0.67413 0.97761 1.00000
  H14 H 0.67413 0.67413 0.67413 1.00000
  H15 H 0.32587 0.02239 0.32587 1.00000
  H16 H 0.67413 0.97761 0.67413 1.00000
  N1 N 0.72643 0.72643 0.27357 1.00000
  N2 N 0.27357 0.27357 0.72643 1.00000
  N3 N 0.72643 0.27357 0.27357 1.00000
  N4 N 0.27357 0.72643 0.72643 1.00000
  N5 N 0.72643 0.27357 0.72643 1.00000
  N6 N 0.27357 0.72643 0.27357 1.00000
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