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HEAS Data Platform · Materials Science Database

Pm5S5N

Alexandria ALEX

Alex-ID: agm003673470 · Space group: C2/m (#12)

Basic Information

Formula
Pm5S5N
Alex-ID
agm003673470
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.38
ų
Cell a
5.6076
Å
Cell b
6.8831
Å
Cell c
7.8541
Å
α angle
106.95
°
β angle
90.00
°
γ angle
114.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5S5N
Pm
5.00 · 45.5%
S
5.00 · 45.5%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-2.2439
eV/atom
Corrected total energy
-77.0255
eV
Raw total energy
-73.7082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
2.9351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Pm5S6 PmS Pm4S3N2

Computed at

2022-04-09 15:23:05.899178

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: agm003673470).

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 agm003673470
data_agm003673470
_cell_length_a     5.60763
_cell_length_b     6.88306
_cell_length_c     7.85411
_cell_angle_alpha  106.94805
_cell_angle_beta   90.00000
_cell_angle_gamma  114.03848
_cell_volume       262.37674
_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 0.85086 0.70171 0.15949 1.00000
  Pm2 Pm 0.84407 0.68813 0.68399 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.15593 0.31187 0.31601 1.00000
  Pm5 Pm 0.14914 0.29829 0.84051 1.00000
  S1 S 0.67443 0.34886 0.33093 1.00000
  S2 S 0.66770 0.33540 0.83485 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.33230 0.66460 0.16515 1.00000
  S5 S 0.32557 0.65114 0.66907 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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