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Pm(SO3)2

Alexandria ALEX

Alex-ID: agm005686523 · Space group: Fdd2 (#43)

Basic Information

Formula
Pm(SO3)2
Alex-ID
agm005686523
Elements
3
Sites
18
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
253.03
ų
Cell a
6.7523
Å
Cell b
6.7523
Å
Cell c
7.0950
Å
α angle
106.60
°
β angle
106.60
°
γ angle
113.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(SO3)2
Pm
2.00 · 11.1%
S
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
-2.4023
eV/atom
Corrected total energy
-128.7503
eV
Raw total energy
-117.6690
eV

Electronic Structure

Indirect band gap
0.0786
eV
Direct band gap
0.0786
eV
DOS at Fermi level
4.9286
Total magnetisation
2.0504
μB

Additional Information

Prototype ID

AB2C6_1934_spg122

Decomposition

Pm2SO2 Pm2(SO4)3 S8O

Computed at

2023-07-09 02:18:19.503275

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: agm005686523).

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 agm005686523
data_agm005686523
_cell_length_a     6.75233
_cell_length_b     6.75233
_cell_length_c     7.09500
_cell_angle_alpha  106.59895
_cell_angle_beta   106.59895
_cell_angle_gamma  113.55721
_cell_volume       253.03012
_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 0.50232 0.00232 0.50000 1.00000
  Pm2 Pm 0.25232 0.25232 1.00000 1.00000
  S1 S 0.75789 0.63750 0.53373 1.00000
  S2 S 0.10377 0.22416 0.46627 1.00000
  S3 S 0.88750 0.50789 0.03373 1.00000
  S4 S 0.47416 0.85377 0.96627 1.00000
  O1 O 0.52767 0.62502 0.38858 1.00000
  O2 O 0.23644 0.13909 0.61142 1.00000
  O3 O 0.87502 0.27767 0.88858 1.00000
  O4 O 0.38909 0.98644 0.11142 1.00000
  O5 O 0.11394 0.63315 0.25024 1.00000
  O6 O 0.38291 0.86370 0.74976 1.00000
  O7 O 0.88315 0.86394 0.75024 1.00000
  O8 O 0.11370 0.13291 0.24976 1.00000
  O9 O 0.66912 0.41947 0.57614 1.00000
  O10 O 0.84334 0.09298 0.42386 1.00000
  O11 O 0.66947 0.41912 0.07614 1.00000
  O12 O 0.34298 0.59334 0.92386 1.00000
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