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Pm2Sm5N5

Alexandria ALEX

Alex-ID: agm005647525 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm5N5
Alex-ID
agm005647525
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.63
ų
Cell a
3.4859
Å
Cell b
6.2521
Å
Cell c
12.5144
Å
α angle
102.08
°
β angle
90.00
°
γ angle
106.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm5N5
Pm
2.00 · 16.7%
Sm
5.00 · 41.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
-1.1683
eV/atom
Corrected total energy
-86.9004
eV
Raw total energy
-86.9004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.5514
Total magnetisation
2.1875
μB

Additional Information

Prototype ID

A2B5C5_175_spg12

Decomposition

Sm6N5 Pm6N5 Pm

Computed at

2023-06-19 05:19:12.758003

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: agm005647525).

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 agm005647525
data_agm005647525
_cell_length_a     3.48592
_cell_length_b     6.25205
_cell_length_c     12.51443
_cell_angle_alpha  102.07915
_cell_angle_beta   90.00000
_cell_angle_gamma  106.18752
_cell_volume       255.63436
_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
  Pm1 Pm 0.06341 0.12681 0.81171 1.00000
  Pm2 Pm 0.93659 0.87319 0.18829 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.64912 0.29825 0.06034 1.00000
  Sm3 Sm 0.72257 0.44514 0.37701 1.00000
  Sm4 Sm 0.27743 0.55486 0.62299 1.00000
  Sm5 Sm 0.35088 0.70175 0.93966 1.00000
  N1 N 0.13292 0.26584 0.45402 1.00000
  N2 N 0.68901 0.37802 0.88498 1.00000
  N3 N 0.31099 0.62198 0.11502 1.00000
  N4 N 0.86708 0.73416 0.54598 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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