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Th2H2N5

Alexandria ALEX

Alex-ID: agm006972415 · Space group: P1 (#1)

Basic Information

Formula
Th2H2N5
Alex-ID
agm006972415
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.71
ų
Cell a
4.9081
Å
Cell b
6.9856
Å
Cell c
11.4814
Å
α angle
35.29
°
β angle
38.60
°
γ angle
62.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H2N5
H
2.00 · 22.2%
Th
2.00 · 22.2%
N
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3754
eV/atom
Formation energy
-0.7851
eV/atom
Corrected total energy
-68.1525
eV
Raw total energy
-68.1525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
4.1051
Total magnetisation
0.4146
μB

Additional Information

Prototype ID

A2B2C5_1121_spg1

Decomposition

Th3N4 ThN3 H3N

Computed at

2024-01-27 13:30:11.762046

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: agm006972415).

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 agm006972415
data_agm006972415
_cell_length_a     4.90812
_cell_length_b     6.98564
_cell_length_c     11.48144
_cell_angle_alpha  35.29200
_cell_angle_beta   38.60236
_cell_angle_gamma  62.81576
_cell_volume       122.70815
_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
  H1 H 0.89637 0.97111 0.99362 1.00000
  H2 H 0.90347 0.89831 0.63307 1.00000
  Th1 Th 0.27736 0.60239 0.15726 1.00000
  Th2 Th 0.86782 0.59391 0.61022 1.00000
  N1 N 0.56912 0.92433 0.08476 1.00000
  N2 N 0.54679 0.24001 0.71158 1.00000
  N3 N 0.54053 0.56045 0.51935 1.00000
  N4 N 0.97180 0.30660 0.21024 1.00000
  N5 N 0.92673 0.40290 0.07990 1.00000
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