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Th3Cr2SnN6

Alexandria ALEX

Alex-ID: agm040503291 · Space group: C2/m (#12)

Basic Information

Formula
Th3Cr2SnN6
Alex-ID
agm040503291
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.74
ų
Cell a
6.1534
Å
Cell b
6.1534
Å
Cell c
5.4807
Å
α angle
79.95
°
β angle
79.95
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Cr2SnN6
Th
3.00 · 25.0%
Cr
2.00 · 16.7%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5305
eV/atom
Formation energy
-0.8257
eV/atom
Corrected total energy
-103.1394
eV
Raw total energy
-103.1394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
5.3917
Total magnetisation
4.6358
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

Cr2N Th3CrN6 CrN ThSnN

Computed at

2024-10-15 00:16:04.931670

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: agm040503291).

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 agm040503291
data_agm040503291
_cell_length_a     6.15343
_cell_length_b     6.15343
_cell_length_c     5.48073
_cell_angle_alpha  79.95476
_cell_angle_beta   79.95476
_cell_angle_gamma  120.33778
_cell_volume       167.73624
_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 0.84000 0.16000 0.50000 1.00000
  Th2 Th 0.16000 0.84000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.66267 0.33733 0.00000 1.00000
  Cr2 Cr 0.33733 0.66267 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.54513 0.91845 0.22913 1.00000
  N2 N 0.69421 0.69421 0.80249 1.00000
  N3 N 0.45487 0.08155 0.77087 1.00000
  N4 N 0.91845 0.54513 0.22913 1.00000
  N5 N 0.30579 0.30579 0.19751 1.00000
  N6 N 0.08155 0.45487 0.77087 1.00000
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