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Pm3(PrS2)2

Alexandria ALEX

Alex-ID: agm005689270 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(PrS2)2
Alex-ID
agm005689270
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.59
ų
Cell a
4.0404
Å
Cell b
7.0020
Å
Cell c
9.0218
Å
α angle
74.61
°
β angle
77.06
°
γ angle
73.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PrS2)2
Pm
3.00 · 33.3%
Pr
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-2.0786
eV/atom
Corrected total energy
-59.0372
eV
Raw total energy
-56.3834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

PmPr3S4 Pm4PrS5 Pr

Computed at

2023-06-29 01:59:19.846205

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: agm005689270).

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 agm005689270
data_agm005689270
_cell_length_a     4.04042
_cell_length_b     7.00198
_cell_length_c     9.02176
_cell_angle_alpha  74.60673
_cell_angle_beta   77.06024
_cell_angle_gamma  73.23063
_cell_volume       232.59252
_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 0.20429 0.39492 0.19650 1.00000
  Pm3 Pm 0.79571 0.60508 0.80350 1.00000
  Pr1 Pr 0.60101 0.19579 0.60220 1.00000
  Pr2 Pr 0.39899 0.80421 0.39780 1.00000
  S1 S 0.79954 0.10273 0.29818 1.00000
  S2 S 0.20046 0.89727 0.70182 1.00000
  S3 S 0.39799 0.30238 0.90165 1.00000
  S4 S 0.60201 0.69762 0.09835 1.00000
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