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PmY2Se3

Alexandria ALEX

Alex-ID: agm005643011 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PmY2Se3
Alex-ID
agm005643011
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
298.04
ų
Cell a
4.0757
Å
Cell b
4.0757
Å
Cell c
20.7171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2Se3
Pm
2.00 · 16.7%
Y
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.7856
eV/atom
Corrected total energy
-77.7246
eV
Raw total energy
-77.7246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1369_spg194

Decomposition

PmY4Se5 Pm4YSe5

Computed at

2023-08-24 21:22:33.636881

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: agm005643011).

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 agm005643011
data_agm005643011
_cell_length_a     4.07575
_cell_length_b     4.07575
_cell_length_c     20.71707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       298.03947
_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 0.25000 1.00000
  Pm2 Pm 0.00000 0.00000 0.75000 1.00000
  Y1 Y 0.33333 0.66667 0.91864 1.00000
  Y2 Y 0.66667 0.33333 0.08136 1.00000
  Y3 Y 0.66667 0.33333 0.41864 1.00000
  Y4 Y 0.33333 0.66667 0.58136 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.33333 0.66667 0.16143 1.00000
  Se3 Se 0.33333 0.66667 0.33857 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  Se5 Se 0.66667 0.33333 0.66143 1.00000
  Se6 Se 0.66667 0.33333 0.83857 1.00000
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