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Pm3Sm(YSe3)2

Alexandria ALEX

Alex-ID: agm035014622 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Sm(YSe3)2
Alex-ID
agm035014622
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.64
ų
Cell a
9.3091
Å
Cell b
9.3091
Å
Cell c
8.2390
Å
α angle
76.85
°
β angle
103.15
°
γ angle
153.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm(YSe3)2
Pm
3.00 · 25.0%
Sm
1.00 · 8.3%
Y
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.8095
eV/atom
Corrected total energy
-74.5595
eV
Raw total energy
-74.5595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.3999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm2Y3Se5 Pm4YSe5 PmSm4Se5

Computed at

2025-02-06 13:38:54

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: agm035014622).

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 agm035014622
data_agm035014622
_cell_length_a     9.30909
_cell_length_b     9.30909
_cell_length_c     8.23901
_cell_angle_alpha  76.85386
_cell_angle_beta   103.14614
_cell_angle_gamma  153.97296
_cell_volume       304.63860
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83630 0.16370 0.66693 1.00000
  Pm3 Pm 0.16370 0.83630 0.33307 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.83505 0.16495 0.16853 1.00000
  Y2 Y 0.16495 0.83505 0.83147 1.00000
  Se1 Se 0.33227 0.66773 0.40926 1.00000
  Se2 Se 0.66965 0.33035 0.07836 1.00000
  Se3 Se 0.66773 0.33227 0.59074 1.00000
  Se4 Se 0.00295 0.99705 0.75034 1.00000
  Se5 Se 0.99705 0.00295 0.24966 1.00000
  Se6 Se 0.33035 0.66965 0.92164 1.00000
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