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Th2H2N5

Alexandria ALEX

Alex-ID: agm007329375 · Space group: Cm (#8)

Basic Information

Formula
Th2H2N5
Alex-ID
agm007329375
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
243.73
ų
Cell a
9.7505
Å
Cell b
9.7505
Å
Cell c
3.8680
Å
α angle
79.25
°
β angle
79.25
°
γ angle
131.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H2N5
Th
4.00 · 22.2%
H
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4049
eV/atom
Formation energy
-0.7556
eV/atom
Corrected total energy
-135.7747
eV
Raw total energy
-135.7747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
6.2710
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B2C5_374_spg74

Decomposition

Th3N4 ThN3 H3N

Computed at

2024-02-08 03:17:45

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: agm007329375).

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 agm007329375
data_agm007329375
_cell_length_a     9.75055
_cell_length_b     9.75055
_cell_length_c     3.86797
_cell_angle_alpha  79.24628
_cell_angle_beta   79.24628
_cell_angle_gamma  131.82351
_cell_volume       243.72708
_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 0.10712 0.63689 0.97713 1.00000
  Th2 Th 0.63689 0.10712 0.97713 1.00000
  Th3 Th 0.21525 0.21525 0.14749 1.00000
  Th4 Th 0.70132 0.70132 0.04337 1.00000
  H1 H 0.72394 0.94171 0.56555 1.00000
  H2 H 0.32309 0.02601 0.59541 1.00000
  H3 H 0.02601 0.32309 0.59541 1.00000
  H4 H 0.94171 0.72394 0.56555 1.00000
  N1 N 0.83537 0.45695 0.67931 1.00000
  N2 N 0.86780 0.25176 0.25743 1.00000
  N3 N 0.25176 0.86780 0.25743 1.00000
  N4 N 0.45695 0.83537 0.67931 1.00000
  N5 N 0.04524 0.33634 0.31007 1.00000
  N6 N 0.82560 0.57518 0.79294 1.00000
  N7 N 0.57518 0.82560 0.79294 1.00000
  N8 N 0.33634 0.04524 0.31007 1.00000
  N9 N 0.39038 0.39038 0.49411 1.00000
  N10 N 0.90324 0.90324 0.30934 1.00000
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