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Sm2PaSiN5

Alexandria ALEX

Alex-ID: agm005151885 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sm2PaSiN5
Alex-ID
agm005151885
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
254.57
ų
Cell a
3.3489
Å
Cell b
7.9297
Å
Cell c
9.8072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PaSiN5
Sm
4.00 · 22.2%
Pa
2.00 · 11.1%
Si
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
-1.5219
eV/atom
Corrected total energy
-155.6565
eV
Raw total energy
-155.6565
eV

Electronic Structure

Indirect band gap
1.3700
eV
Direct band gap
1.5722
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Pa7N12 Sm3Si6N11 Sm5PaN6 SmN

Computed at

2023-01-16 22:38:14.198033

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: agm005151885).

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 agm005151885
data_agm005151885
_cell_length_a     3.34890
_cell_length_b     7.92970
_cell_length_c     9.80725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.19046
_cell_volume       254.56673
_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 0.89052 0.78104 0.81920 1.00000
  Sm2 Sm 0.10119 0.20237 0.67901 1.00000
  Sm3 Sm 0.10948 0.21896 0.31920 1.00000
  Sm4 Sm 0.89881 0.79763 0.17901 1.00000
  Pa1 Pa 0.78923 0.57846 0.51877 1.00000
  Pa2 Pa 0.21077 0.42154 0.01877 1.00000
  Si1 Si 0.55097 0.10194 0.94079 1.00000
  Si2 Si 0.44903 0.89806 0.44079 1.00000
  N1 N 0.35367 0.70735 0.00973 1.00000
  N2 N 0.66165 0.32330 0.87796 1.00000
  N3 N 0.49792 0.99584 0.78667 1.00000
  N4 N 0.29913 0.59826 0.66897 1.00000
  N5 N 0.95751 0.91502 0.52287 1.00000
  N6 N 0.64633 0.29265 0.50973 1.00000
  N7 N 0.33835 0.67670 0.37796 1.00000
  N8 N 0.50208 0.00416 0.28667 1.00000
  N9 N 0.70087 0.40174 0.16897 1.00000
  N10 N 0.04249 0.08498 0.02287 1.00000
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