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PrSm3Se4

Alexandria ALEX

Alex-ID: agm006015367 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PrSm3Se4
Alex-ID
agm006015367
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
418.87
ų
Cell a
4.1550
Å
Cell b
4.1550
Å
Cell c
28.0160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3Se4
Pr
2.00 · 12.5%
Se
8.00 · 50.0%
Sm
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.8107
eV/atom
Corrected total energy
-94.8054
eV
Raw total energy
-94.8054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
10.0706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1171_spg194

Decomposition

Pr4SmSe5 PrSm4Se5

Computed at

2023-10-05 12:54:29.189264

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: agm006015367).

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 agm006015367
data_agm006015367
_cell_length_a     4.15501
_cell_length_b     4.15501
_cell_length_c     28.01597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       418.87156
_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 0.66667 0.33333 0.75000 1.00000
  Pr2 Pr 0.33333 0.66667 0.25000 1.00000
  Se1 Se 0.66667 0.33333 0.93838 1.00000
  Se2 Se 0.33333 0.66667 0.06162 1.00000
  Se3 Se 0.33333 0.66667 0.43838 1.00000
  Se4 Se 0.66667 0.33333 0.56162 1.00000
  Se5 Se 1.00000 1.00000 0.81627 1.00000
  Se6 Se 0.00000 0.00000 0.18373 1.00000
  Se7 Se 1.00000 1.00000 0.31627 1.00000
  Se8 Se 0.00000 0.00000 0.68373 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.33333 0.66667 0.87751 1.00000
  Sm4 Sm 0.66667 0.33333 0.12249 1.00000
  Sm5 Sm 0.66667 0.33333 0.37751 1.00000
  Sm6 Sm 0.33333 0.66667 0.62249 1.00000
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