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SmPa(PN3)2

Alexandria ALEX

Alex-ID: agm015280795 · Space group: C2/c (#15)

Basic Information

Formula
SmPa(PN3)2
Alex-ID
agm015280795
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
258.51
ų
Cell a
7.0252
Å
Cell b
7.0252
Å
Cell c
5.3962
Å
α angle
80.14
°
β angle
99.86
°
γ angle
91.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPa(PN3)2
Sm
2.00 · 10.0%
Pa
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
-1.2714
eV/atom
Corrected total energy
-170.9424
eV
Raw total energy
-170.9424
eV

Electronic Structure

Indirect band gap
1.8971
eV
Direct band gap
1.9825
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

SmPa(PN3)2

Computed at

2024-12-19 10:45:47

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: agm015280795).

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 agm015280795
data_agm015280795
_cell_length_a     7.02518
_cell_length_b     7.02518
_cell_length_c     5.39621
_cell_angle_alpha  80.14062
_cell_angle_beta   99.85938
_cell_angle_gamma  91.85060
_cell_volume       258.51036
_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 0.15941 0.15941 0.75000 1.00000
  Sm2 Sm 0.84059 0.84059 0.25000 1.00000
  Pa1 Pa 0.61399 0.61399 0.75000 1.00000
  Pa2 Pa 0.38601 0.38601 0.25000 1.00000
  P1 P 0.87188 0.29672 0.23425 1.00000
  P2 P 0.29672 0.87188 0.26575 1.00000
  P3 P 0.12812 0.70328 0.76575 1.00000
  P4 P 0.70328 0.12812 0.73425 1.00000
  N1 N 0.63901 0.90760 0.82454 1.00000
  N2 N 0.90760 0.63901 0.67546 1.00000
  N3 N 0.36099 0.09240 0.17546 1.00000
  N4 N 0.09240 0.36099 0.32454 1.00000
  N5 N 0.87072 0.17805 0.98484 1.00000
  N6 N 0.17805 0.87072 0.51516 1.00000
  N7 N 0.12928 0.82195 0.01516 1.00000
  N8 N 0.82195 0.12928 0.48484 1.00000
  N9 N 0.52929 0.28724 0.65833 1.00000
  N10 N 0.28724 0.52929 0.84167 1.00000
  N11 N 0.47071 0.71276 0.34167 1.00000
  N12 N 0.71276 0.47071 0.15833 1.00000
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