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Th2H5N2

Alexandria ALEX

Alex-ID: agm007135901 · Space group: Cm (#8)

Basic Information

Formula
Th2H5N2
Alex-ID
agm007135901
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
217.76
ų
Cell a
3.7402
Å
Cell b
8.4621
Å
Cell c
7.8393
Å
α angle
65.92
°
β angle
76.15
°
γ angle
77.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H5N2
Th
4.00 · 22.2%
H
10.00 · 55.6%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2732
eV/atom
Formation energy
-0.7350
eV/atom
Corrected total energy
-107.1261
eV
Raw total energy
-107.1261
eV

Electronic Structure

Indirect band gap
0.2228
eV
Direct band gap
0.4556
eV
DOS at Fermi level
1.1293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_460_spg46

Decomposition

Th4H15 H9N ThHN

Computed at

2024-01-27 20:36:48.498533

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: agm007135901).

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 agm007135901
data_agm007135901
_cell_length_a     3.74016
_cell_length_b     8.46205
_cell_length_c     7.83927
_cell_angle_alpha  65.92026
_cell_angle_beta   76.14779
_cell_angle_gamma  77.17462
_cell_volume       217.75662
_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 0.76892 0.00385 0.95683 1.00000
  Th2 Th 0.46972 0.53928 0.02056 1.00000
  Th3 Th 0.84077 0.32143 0.49856 1.00000
  Th4 Th 0.11986 0.79772 0.46099 1.00000
  H1 H 0.34687 0.83889 0.96632 1.00000
  H2 H 0.92187 0.72555 0.92975 1.00000
  H3 H 0.15379 0.03871 0.15050 1.00000
  H4 H 0.63255 0.30113 0.93366 1.00000
  H5 H 0.20518 0.28315 0.80543 1.00000
  H6 H 0.80165 0.66794 0.22781 1.00000
  H7 H 0.48950 0.80221 0.71507 1.00000
  H8 H 0.53289 0.19373 0.25561 1.00000
  H9 H 0.25844 0.51726 0.46627 1.00000
  H10 H 0.93590 0.01456 0.61395 1.00000
  N1 N 0.56549 0.69387 0.67347 1.00000
  N2 N 0.44883 0.28922 0.31347 1.00000
  N3 N 0.28335 0.18965 0.74368 1.00000
  N4 N 0.72442 0.78184 0.26807 1.00000
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