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Ce2V3SnN6

Alexandria ALEX

Alex-ID: agm044488070 · Space group: C2/m (#12)

Basic Information

Formula
Ce2V3SnN6
Alex-ID
agm044488070
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.72
ų
Cell a
5.4447
Å
Cell b
5.4447
Å
Cell c
5.7737
Å
α angle
80.85
°
β angle
80.85
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2V3SnN6
Ce
2.00 · 16.7%
V
3.00 · 25.0%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3757
eV/atom
Formation energy
-0.9620
eV/atom
Corrected total energy
-102.4849
eV
Raw total energy
-102.4849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5465
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Ce3(VN3)2 VN Sn SnN

Computed at

2024-10-22 16:42:10.502443

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: agm044488070).

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 agm044488070
data_agm044488070
_cell_length_a     5.44468
_cell_length_b     5.44468
_cell_length_c     5.77373
_cell_angle_alpha  80.85093
_cell_angle_beta   80.85093
_cell_angle_gamma  119.88757
_cell_volume       140.71943
_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
  Ce1 Ce 0.66842 0.33158 0.50000 1.00000
  Ce2 Ce 0.33158 0.66842 0.50000 1.00000
  V1 V 0.84416 0.15584 0.00000 1.00000
  V2 V 0.15584 0.84416 0.00000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  N1 N 0.56973 0.89817 0.80229 1.00000
  N2 N 0.76926 0.76926 0.20447 1.00000
  N3 N 0.43027 0.10183 0.19771 1.00000
  N4 N 0.89817 0.56973 0.80229 1.00000
  N5 N 0.23074 0.23074 0.79553 1.00000
  N6 N 0.10183 0.43027 0.19771 1.00000
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