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Sm2NpP3

Alexandria ALEX

Alex-ID: agm017405484 · Space group: C2/m (#12)

Basic Information

Formula
Sm2NpP3
Alex-ID
agm017405484
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.27
ų
Cell a
7.0171
Å
Cell b
7.0171
Å
Cell c
7.0204
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2NpP3
Sm
4.00 · 33.3%
Np
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.3296
eV/atom
Corrected total energy
-93.1899
eV
Raw total energy
-93.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
21.4181
Total magnetisation
7.2760
μB

Additional Information

Prototype ID

AB2C3_2113_spg1

Decomposition

NpP SmP

Computed at

2025-04-15 08:02:49

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: agm017405484).

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 agm017405484
data_agm017405484
_cell_length_a     7.01706
_cell_length_b     7.01706
_cell_length_c     7.02039
_cell_angle_alpha  80.40679
_cell_angle_beta   99.59321
_cell_angle_gamma  60.00719
_cell_volume       282.27252
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.83557 0.83557 0.00000 1.00000
  Sm4 Sm 0.16443 0.16443 0.00000 1.00000
  Np1 Np 0.66698 0.66698 0.50000 1.00000
  Np2 Np 0.33302 0.33302 0.50000 1.00000
  P1 P 0.73803 0.26197 0.74025 1.00000
  P2 P 0.26197 0.73803 0.25975 1.00000
  P3 P 0.08018 0.57771 0.73994 1.00000
  P4 P 0.42229 0.91982 0.73994 1.00000
  P5 P 0.57771 0.08018 0.26006 1.00000
  P6 P 0.91982 0.42229 0.26006 1.00000
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