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Pm3Dy3YSe8

Alexandria ALEX

Alex-ID: agm059119062 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Dy3YSe8
Alex-ID
agm059119062
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
395.63
ų
Cell a
8.2612
Å
Cell b
8.2612
Å
Cell c
8.2624
Å
α angle
59.66
°
β angle
120.34
°
γ angle
120.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy3YSe8
Pm
3.00 · 20.0%
Dy
3.00 · 20.0%
Y
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.8554
eV/atom
Corrected total energy
-90.2813
eV
Raw total energy
-90.2813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Pm2Dy2YSe6 Pm2(DySe2)3 Dy5Se6 Pm4YSe5

Computed at

2024-12-04 12:05:32

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: agm059119062).

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 agm059119062
data_agm059119062
_cell_length_a     8.26122
_cell_length_b     8.26122
_cell_length_c     8.26241
_cell_angle_alpha  59.65979
_cell_angle_beta   120.34021
_cell_angle_gamma  120.34763
_cell_volume       395.62656
_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 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.25346 0.74654 0.24647 1.00000
  Se2 Se 0.74654 0.25346 0.75353 1.00000
  Se3 Se 0.74898 0.25102 0.24204 1.00000
  Se4 Se 0.25102 0.74898 0.75796 1.00000
  Se5 Se 0.25787 0.25096 0.75089 1.00000
  Se6 Se 0.74213 0.74904 0.24911 1.00000
  Se7 Se 0.74904 0.74213 0.75089 1.00000
  Se8 Se 0.25096 0.25787 0.24911 1.00000
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