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SmPaVN3

Alexandria ALEX

Alex-ID: agm005040686 · Space group: P2_1/m (#11)

Basic Information

Formula
SmPaVN3
Alex-ID
agm005040686
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
193.28
ų
Cell a
3.4886
Å
Cell b
7.1223
Å
Cell c
7.8453
Å
α angle
97.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPaVN3
Sm
2.00 · 16.7%
Pa
2.00 · 16.7%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2483
eV/atom
Formation energy
-1.4165
eV/atom
Corrected total energy
-111.3942
eV
Raw total energy
-111.3942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
6.3916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Pa2N3 Sm5PaN6 V2N VN

Computed at

2022-08-08 08:09:59.107032

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: agm005040686).

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 agm005040686
data_agm005040686
_cell_length_a     3.48864
_cell_length_b     7.12227
_cell_length_c     7.84532
_cell_angle_alpha  97.45793
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.28376
_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
  Sm1 Sm 0.75000 0.84634 0.84289 1.00000
  Sm2 Sm 0.25000 0.15366 0.15711 1.00000
  Pa1 Pa 0.25000 0.64563 0.16943 1.00000
  Pa2 Pa 0.75000 0.35437 0.83057 1.00000
  V1 V 0.25000 0.08211 0.59862 1.00000
  V2 V 0.75000 0.91789 0.40138 1.00000
  N1 N 0.25000 0.83062 0.46494 1.00000
  N2 N 0.75000 0.88241 0.15025 1.00000
  N3 N 0.75000 0.41821 0.12627 1.00000
  N4 N 0.75000 0.16938 0.53506 1.00000
  N5 N 0.25000 0.58179 0.87373 1.00000
  N6 N 0.25000 0.11759 0.84975 1.00000
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