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Pm3Pr2S5

Alexandria ALEX

Alex-ID: agm045320277 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Pr2S5
Alex-ID
agm045320277
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.83
ų
Cell a
7.0492
Å
Cell b
7.0492
Å
Cell c
9.9843
Å
α angle
61.66
°
β angle
118.34
°
γ angle
146.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr2S5
Pm
3.00 · 30.0%
Pr
2.00 · 20.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-2.3643
eV/atom
Corrected total energy
-68.1002
eV
Raw total energy
-64.7829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_199_spg12

Decomposition

PmPr3S4 Pm4PrS5

Computed at

2025-02-03 06:54:34

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: agm045320277).

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 agm045320277
data_agm045320277
_cell_length_a     7.04918
_cell_length_b     7.04918
_cell_length_c     9.98430
_cell_angle_alpha  61.65803
_cell_angle_beta   118.34197
_cell_angle_gamma  146.66223
_cell_volume       236.82529
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.59983 0.40017 0.40185 1.00000
  Pm3 Pm 0.40017 0.59983 0.59815 1.00000
  Pr1 Pr 0.79906 0.20094 0.19878 1.00000
  Pr2 Pr 0.20094 0.79906 0.80122 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.80247 0.19753 0.69823 1.00000
  S3 S 0.19753 0.80247 0.30177 1.00000
  S4 S 0.40410 0.59590 0.10200 1.00000
  S5 S 0.59590 0.40410 0.89800 1.00000
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