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SmPHN3

Alexandria ALEX

Alex-ID: agm007654754 · Space group: P-1 (#2)

Basic Information

Formula
SmPHN3
Alex-ID
agm007654754
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.11
ų
Cell a
5.6922
Å
Cell b
5.7665
Å
Cell c
6.1401
Å
α angle
64.18
°
β angle
77.26
°
γ angle
69.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPHN3
Sm
2.00 · 16.7%
P
2.00 · 16.7%
H
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0660
eV/atom
Corrected total energy
-87.2533
eV
Raw total energy
-87.2533
eV

Electronic Structure

Indirect band gap
2.8842
eV
Direct band gap
3.2005
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_548_spg12

Decomposition

SmPHN3

Computed at

2024-12-05 07:50:17

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: agm007654754).

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 agm007654754
data_agm007654754
_cell_length_a     5.69222
_cell_length_b     5.76651
_cell_length_c     6.14010
_cell_angle_alpha  64.17910
_cell_angle_beta   77.26425
_cell_angle_gamma  69.23318
_cell_volume       169.11242
_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 0.28564 0.53532 0.76061 1.00000
  Sm2 Sm 0.71436 0.46468 0.23939 1.00000
  P1 P 0.79860 0.12700 0.92021 1.00000
  P2 P 0.20140 0.87300 0.07979 1.00000
  H1 H 0.49351 0.04288 0.23744 1.00000
  H2 H 0.50649 0.95712 0.76256 1.00000
  N1 N 0.96222 0.79357 0.02307 1.00000
  N2 N 0.55857 0.20078 0.11367 1.00000
  N3 N 0.70551 0.28138 0.65505 1.00000
  N4 N 0.29449 0.71862 0.34495 1.00000
  N5 N 0.44143 0.79922 0.88633 1.00000
  N6 N 0.03778 0.20643 0.97693 1.00000
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