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Sm2Np4V3

Alexandria ALEX

Alex-ID: agm012260941 · Space group: P-1 (#2)

Basic Information

Formula
Sm2Np4V3
Alex-ID
agm012260941
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.25
ų
Cell a
5.1498
Å
Cell b
5.3101
Å
Cell c
7.2746
Å
α angle
90.35
°
β angle
104.74
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Np4V3
Sm
2.00 · 22.2%
Np
4.00 · 44.4%
V
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4395
eV/atom
Formation energy
0.4395
eV/atom
Corrected total energy
-84.6099
eV
Raw total energy
-84.6099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.6035
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

A2B3C4_1880_spg12

Decomposition

Sm Np V

Computed at

2024-06-28 07:07:57.924336

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: agm012260941).

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 agm012260941
data_agm012260941
_cell_length_a     5.14984
_cell_length_b     5.31009
_cell_length_c     7.27457
_cell_angle_alpha  90.35337
_cell_angle_beta   104.73770
_cell_angle_gamma  106.06004
_cell_volume       184.24978
_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 0.16975 0.52936 0.34642 1.00000
  Sm2 Sm 0.83025 0.47064 0.65358 1.00000
  Np1 Np 0.61290 0.33157 0.05072 1.00000
  Np2 Np 0.38710 0.66843 0.94928 1.00000
  Np3 Np 0.59155 0.91260 0.72456 1.00000
  Np4 Np 0.40845 0.08740 0.27544 1.00000
  V1 V 0.22805 0.07301 0.66442 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.77195 0.92699 0.33558 1.00000
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