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Th4Sb3N4

Alexandria ALEX

Alex-ID: agm005706463 · Space group: Amm2 (#38)

Basic Information

Formula
Th4Sb3N4
Alex-ID
agm005706463
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
256.25
ų
Cell a
4.0834
Å
Cell b
7.6004
Å
Cell c
8.5717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Sb3N4
Th
4.00 · 36.4%
Sb
3.00 · 27.3%
N
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.5293
eV/atom
Corrected total energy
-90.6885
eV
Raw total energy
-90.6885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_127_spg38

Decomposition

ThSbN Th2SbN2

Computed at

2023-06-29 21:38:43.913008

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: agm005706463).

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 agm005706463
data_agm005706463
_cell_length_a     4.08338
_cell_length_b     7.60040
_cell_length_c     8.57169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.58272
_cell_volume       256.24725
_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 0.67022 0.34045 0.75896 1.00000
  Th2 Th 0.67022 0.34045 0.24104 1.00000
  Th3 Th 0.02633 0.05267 0.50000 1.00000
  Th4 Th 0.01271 0.02543 0.00000 1.00000
  Sb1 Sb 0.36453 0.72906 0.31767 1.00000
  Sb2 Sb 0.36453 0.72906 0.68233 1.00000
  Sb3 Sb 0.30887 0.61774 0.00000 1.00000
  N1 N 0.60926 0.21852 0.50000 1.00000
  N2 N 0.58845 0.17689 0.00000 1.00000
  N3 N 0.09168 0.18336 0.75423 1.00000
  N4 N 0.09168 0.18336 0.24577 1.00000
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