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PmSm3(YSe2)4

Alexandria ALEX

Alex-ID: agm050889404 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PmSm3(YSe2)4
Alex-ID
agm050889404
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
399.66
ų
Cell a
8.3046
Å
Cell b
8.3046
Å
Cell c
8.3046
Å
α angle
59.42
°
β angle
59.42
°
γ angle
59.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm3(YSe2)4
Pm
1.00 · 6.3%
Sm
3.00 · 18.8%
Y
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.7873
eV/atom
Corrected total energy
-101.2944
eV
Raw total energy
-101.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.5301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm2Y3Se5 PmSm4Se5 Pm4YSe5

Computed at

2025-02-03 04:09:47

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: agm050889404).

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 agm050889404
data_agm050889404
_cell_length_a     8.30462
_cell_length_b     8.30462
_cell_length_c     8.30462
_cell_angle_alpha  59.42188
_cell_angle_beta   59.42188
_cell_angle_gamma  59.42188
_cell_volume       399.66214
_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 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.75360 0.25211 0.75360 1.00000
  Se2 Se 0.75360 0.75360 0.25211 1.00000
  Se3 Se 0.74714 0.74714 0.74714 1.00000
  Se4 Se 0.25211 0.75360 0.75360 1.00000
  Se5 Se 0.74789 0.24640 0.24640 1.00000
  Se6 Se 0.25286 0.25286 0.25286 1.00000
  Se7 Se 0.24640 0.24640 0.74789 1.00000
  Se8 Se 0.24640 0.74789 0.24640 1.00000
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