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Th3SnN3

Alexandria ALEX

Alex-ID: agm005994759 · Space group: C2/m (#12)

Basic Information

Formula
Th3SnN3
Alex-ID
agm005994759
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.51
ų
Cell a
4.0051
Å
Cell b
7.4744
Å
Cell c
10.9111
Å
α angle
83.17
°
β angle
79.42
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3SnN3
Th
6.00 · 42.9%
Sn
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5946
eV/atom
Corrected total energy
-122.5787
eV
Raw total energy
-122.5787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.6954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_712_spg12

Decomposition

Th3SnN3

Computed at

2023-08-06 11:30:39.229597

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: agm005994759).

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 agm005994759
data_agm005994759
_cell_length_a     4.00509
_cell_length_b     7.47445
_cell_length_c     10.91114
_cell_angle_alpha  83.17188
_cell_angle_beta   79.42444
_cell_angle_gamma  74.45953
_cell_volume       308.50787
_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 0.12540 0.18369 0.56552 1.00000
  Th2 Th 0.87460 0.81631 0.43448 1.00000
  Th3 Th 0.34746 0.10384 0.20124 1.00000
  Th4 Th 0.65254 0.89616 0.79876 1.00000
  Th5 Th 0.87294 0.35610 0.89801 1.00000
  Th6 Th 0.12706 0.64390 0.10199 1.00000
  Sn1 Sn 0.39202 0.55579 0.66017 1.00000
  Sn2 Sn 0.60798 0.44421 0.33983 1.00000
  N1 N 0.30681 0.98116 0.40522 1.00000
  N2 N 0.69319 0.01884 0.59478 1.00000
  N3 N 0.32819 0.32705 0.01657 1.00000
  N4 N 0.67181 0.67295 0.98343 1.00000
  N5 N 0.93642 0.92916 0.19800 1.00000
  N6 N 0.06358 0.07084 0.80200 1.00000
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