Navigation

HEAS Data Platform · Materials Science Database

Th4Ge3N2

Alexandria ALEX

Alex-ID: agm005643317 · Space group: C2/m (#12)

Basic Information

Formula
Th4Ge3N2
Alex-ID
agm005643317
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.42
ų
Cell a
4.1741
Å
Cell b
7.0096
Å
Cell c
8.0992
Å
α angle
78.10
°
β angle
75.07
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Ge3N2
Th
4.00 · 44.4%
Ge
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1698
eV/atom
Corrected total energy
-69.9747
eV
Raw total energy
-69.9747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0686
eV
DOS at Fermi level
1.4241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_311_spg12

Decomposition

Th4Ge3N2

Computed at

2023-06-27 18:42:59.372094

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: agm005643317).

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 agm005643317
data_agm005643317
_cell_length_a     4.17415
_cell_length_b     7.00957
_cell_length_c     8.09922
_cell_angle_alpha  78.09945
_cell_angle_beta   75.06706
_cell_angle_gamma  72.67770
_cell_volume       216.42234
_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 0.30552 0.25501 0.13395 1.00000
  Th2 Th 0.69448 0.74499 0.86605 1.00000
  Th3 Th 0.10724 0.17274 0.61278 1.00000
  Th4 Th 0.89276 0.82726 0.38722 1.00000
  Ge1 Ge 0.40181 0.53892 0.65746 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.59819 0.46108 0.34254 1.00000
  N1 N 0.31213 0.01577 0.35997 1.00000
  N2 N 0.68787 0.98423 0.64003 1.00000
Get direct link