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ThAsHN3

Alexandria ALEX

Alex-ID: agm007654795 · Space group: Cm (#8)

Basic Information

Formula
ThAsHN3
Alex-ID
agm007654795
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
234.05
ų
Cell a
6.5396
Å
Cell b
6.5396
Å
Cell c
6.4021
Å
α angle
83.67
°
β angle
83.67
°
γ angle
59.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAsHN3
Th
2.00 · 16.7%
As
2.00 · 16.7%
H
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3070
eV/atom
Formation energy
-0.6121
eV/atom
Corrected total energy
-85.6829
eV
Raw total energy
-85.6829
eV

Electronic Structure

Indirect band gap
1.5523
eV
Direct band gap
1.7815
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1247_spg8

Decomposition

ThN3 Th4As3N4 AsN H3N

Computed at

2024-03-16 10:17:18.052104

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: agm007654795).

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 agm007654795
data_agm007654795
_cell_length_a     6.53963
_cell_length_b     6.53963
_cell_length_c     6.40211
_cell_angle_alpha  83.67472
_cell_angle_beta   83.67472
_cell_angle_gamma  59.51844
_cell_volume       234.04846
_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 0.81239 0.81239 0.69145 1.00000
  Th2 Th 0.19165 0.19165 0.44530 1.00000
  As1 As 0.88545 0.88545 0.16042 1.00000
  As2 As 0.11822 0.11822 0.88315 1.00000
  H1 H 0.62187 0.21233 0.35886 1.00000
  H2 H 0.21233 0.62187 0.35886 1.00000
  N1 N 0.05193 0.05193 0.16524 1.00000
  N2 N 0.61606 0.05895 0.34806 1.00000
  N3 N 0.05895 0.61606 0.34806 1.00000
  N4 N 0.99605 0.42152 0.77695 1.00000
  N5 N 0.42152 0.99605 0.77695 1.00000
  N6 N 0.01364 0.01364 0.68682 1.00000
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