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PmV3(SnN3)2

Alexandria ALEX

Alex-ID: agm040496687 · Space group: C2/m (#12)

Basic Information

Formula
PmV3(SnN3)2
Alex-ID
agm040496687
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.44
ų
Cell a
5.2888
Å
Cell b
5.2888
Å
Cell c
6.1842
Å
α angle
81.84
°
β angle
81.84
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmV3(SnN3)2
Pm
1.00 · 8.3%
V
3.00 · 25.0%
Sn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4643
eV/atom
Formation energy
-0.5406
eV/atom
Corrected total energy
-94.3137
eV
Raw total energy
-94.3137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
7.1136
Total magnetisation
1.5999
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Pm3(VN3)2 VN Sn SnN

Computed at

2024-10-15 05:14:29.869873

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: agm040496687).

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 agm040496687
data_agm040496687
_cell_length_a     5.28882
_cell_length_b     5.28882
_cell_length_c     6.18421
_cell_angle_alpha  81.83745
_cell_angle_beta   81.83745
_cell_angle_gamma  120.12475
_cell_volume       143.43544
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  V1 V 0.82223 0.17777 0.00000 1.00000
  V2 V 0.17777 0.82223 0.00000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.66491 0.33509 0.50000 1.00000
  Sn2 Sn 0.33509 0.66491 0.50000 1.00000
  N1 N 0.55600 0.89552 0.81384 1.00000
  N2 N 0.76573 0.76573 0.18038 1.00000
  N3 N 0.44400 0.10448 0.18616 1.00000
  N4 N 0.89552 0.55600 0.81384 1.00000
  N5 N 0.23427 0.23427 0.81962 1.00000
  N6 N 0.10448 0.44400 0.18616 1.00000
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