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Pr3Sm(YSe3)2

Alexandria ALEX

Alex-ID: agm033332374 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sm(YSe3)2
Alex-ID
agm033332374
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.40
ų
Cell a
9.3620
Å
Cell b
9.3620
Å
Cell c
8.4356
Å
α angle
77.12
°
β angle
102.88
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm(YSe3)2
Pr
3.00 · 25.0%
Sm
1.00 · 8.3%
Y
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.8130
eV/atom
Corrected total energy
-74.7016
eV
Raw total energy
-74.7016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.5199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Sm2Y3Se5 Pr4YSe5 Pr4SmSe5

Computed at

2024-12-23 15:00:22

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: agm033332374).

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 agm033332374
data_agm033332374
_cell_length_a     9.36196
_cell_length_b     9.36196
_cell_length_c     8.43564
_cell_angle_alpha  77.12497
_cell_angle_beta   102.87503
_cell_angle_gamma  154.27661
_cell_volume       312.40479
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16292 0.83708 0.33484 1.00000
  Pr3 Pr 0.83708 0.16292 0.66516 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.83324 0.16676 0.16819 1.00000
  Y2 Y 0.16676 0.83324 0.83181 1.00000
  Se1 Se 0.33150 0.66850 0.92560 1.00000
  Se2 Se 0.66880 0.33120 0.59645 1.00000
  Se3 Se 0.66850 0.33150 0.07440 1.00000
  Se4 Se 0.00578 0.99422 0.75866 1.00000
  Se5 Se 0.99422 0.00578 0.24134 1.00000
  Se6 Se 0.33120 0.66880 0.40355 1.00000
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