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ThZnH2N

Alexandria ALEX

Alex-ID: agm007645701 · Space group: P4mm (#99)

Basic Information

Formula
ThZnH2N
Alex-ID
agm007645701
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
121.89
ų
Cell a
6.0991
Å
Cell b
6.0991
Å
Cell c
6.0991
Å
α angle
132.25
°
β angle
132.25
°
γ angle
69.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZnH2N
Th
2.00 · 20.0%
Zn
2.00 · 20.0%
H
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3469
eV/atom
Formation energy
-0.5491
eV/atom
Corrected total energy
-51.7558
eV
Raw total energy
-51.7558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
5.9701
Total magnetisation
0.7765
μB

Additional Information

Prototype ID

ABCD2_102_spg99

Decomposition

ThHN Th4H15 H9N Zn

Computed at

2024-02-08 20:28:10

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: agm007645701).

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 agm007645701
data_agm007645701
_cell_length_a     6.09914
_cell_length_b     6.09914
_cell_length_c     6.09914
_cell_angle_alpha  132.25403
_cell_angle_beta   132.25403
_cell_angle_gamma  69.82810
_cell_volume       121.89163
_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 0.29614 0.79614 0.50000 1.00000
  Th2 Th 0.79614 0.29614 0.50000 1.00000
  Zn1 Zn 0.03554 0.03554 0.00000 1.00000
  Zn2 Zn 0.53554 0.53554 0.00000 1.00000
  H1 H 0.71700 0.21700 0.00029 1.00000
  H2 H 0.71670 0.71700 0.50000 1.00000
  H3 H 0.21670 0.71670 0.99971 1.00000
  H4 H 0.21700 0.21670 0.50000 1.00000
  N1 N 0.73422 0.73422 0.00000 1.00000
  N2 N 0.23422 0.23422 0.00000 1.00000
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