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Ce2VSnN5

Alexandria ALEX

Alex-ID: agm005155691 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2VSnN5
Alex-ID
agm005155691
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
238.27
ų
Cell a
3.3599
Å
Cell b
7.1548
Å
Cell c
10.1967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2VSnN5
Ce
4.00 · 22.2%
V
2.00 · 11.1%
Sn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-1.0418
eV/atom
Corrected total energy
-148.2552
eV
Raw total energy
-148.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.4544
Total magnetisation
4.1217
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Ce3(VN3)2 CeN2 SnN

Computed at

2023-01-17 01:47:46.830689

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: agm005155691).

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 agm005155691
data_agm005155691
_cell_length_a     3.35994
_cell_length_b     7.15482
_cell_length_c     10.19666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.57997
_cell_volume       238.27248
_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 0.86100 0.72201 0.78775 1.00000
  Ce2 Ce 0.11201 0.22401 0.70350 1.00000
  Ce3 Ce 0.13900 0.27799 0.28775 1.00000
  Ce4 Ce 0.88799 0.77599 0.20350 1.00000
  V1 V 0.50637 0.01274 0.97072 1.00000
  V2 V 0.49363 0.98726 0.47072 1.00000
  Sn1 Sn 0.78637 0.57274 0.50309 1.00000
  Sn2 Sn 0.21363 0.42726 0.00309 1.00000
  N1 N 0.37557 0.75114 0.01126 1.00000
  N2 N 0.69633 0.39266 0.86514 1.00000
  N3 N 0.49424 0.98848 0.79187 1.00000
  N4 N 0.28429 0.56858 0.65326 1.00000
  N5 N 0.95329 0.90659 0.53738 1.00000
  N6 N 0.62443 0.24886 0.51126 1.00000
  N7 N 0.30367 0.60734 0.36514 1.00000
  N8 N 0.50576 0.01152 0.29187 1.00000
  N9 N 0.71571 0.43142 0.15326 1.00000
  N10 N 0.04671 0.09341 0.03738 1.00000
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