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SmU(PN3)2

Alexandria ALEX

Alex-ID: agm014143643 · Space group: C2/c (#15)

Basic Information

Formula
SmU(PN3)2
Alex-ID
agm014143643
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
252.83
ų
Cell a
6.9535
Å
Cell b
6.9535
Å
Cell c
5.3928
Å
α angle
80.02
°
β angle
99.98
°
γ angle
93.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmU(PN3)2
Sm
2.00 · 10.0%
U
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1756
eV/atom
Corrected total energy
-172.6042
eV
Raw total energy
-172.6042
eV

Electronic Structure

Indirect band gap
0.0351
eV
Direct band gap
0.0380
eV
DOS at Fermi level
4.9587
Total magnetisation
2.0015
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

SmU(PN3)2

Computed at

2025-01-18 15:23:49

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: agm014143643).

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 agm014143643
data_agm014143643
_cell_length_a     6.95347
_cell_length_b     6.95347
_cell_length_c     5.39278
_cell_angle_alpha  80.02106
_cell_angle_beta   99.97894
_cell_angle_gamma  93.20568
_cell_volume       252.82527
_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 0.16438 0.16438 0.25000 1.00000
  Sm2 Sm 0.83562 0.83562 0.75000 1.00000
  U1 U 0.60714 0.60714 0.25000 1.00000
  U2 U 0.39286 0.39286 0.75000 1.00000
  P1 P 0.87415 0.29806 0.73248 1.00000
  P2 P 0.29806 0.87415 0.76752 1.00000
  P3 P 0.12585 0.70194 0.26752 1.00000
  P4 P 0.70194 0.12585 0.23248 1.00000
  N1 N 0.63464 0.90099 0.32046 1.00000
  N2 N 0.90099 0.63464 0.17954 1.00000
  N3 N 0.36536 0.09901 0.67954 1.00000
  N4 N 0.09901 0.36536 0.82046 1.00000
  N5 N 0.86884 0.17628 0.48577 1.00000
  N6 N 0.17628 0.86884 0.01423 1.00000
  N7 N 0.13116 0.82372 0.51423 1.00000
  N8 N 0.82372 0.13116 0.98577 1.00000
  N9 N 0.52604 0.28286 0.15697 1.00000
  N10 N 0.28286 0.52604 0.34303 1.00000
  N11 N 0.47396 0.71714 0.84303 1.00000
  N12 N 0.71714 0.47396 0.65697 1.00000
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