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PmY2Se3

Alexandria ALEX

Alex-ID: agm034292683 · Space group: C2/m (#12)

Basic Information

Formula
PmY2Se3
Alex-ID
agm034292683
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.58
ų
Cell a
9.2376
Å
Cell b
9.2376
Å
Cell c
8.1778
Å
α angle
76.89
°
β angle
103.11
°
γ angle
153.99
°

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
0.0056
eV/atom
Formation energy
-1.7894
eV/atom
Corrected total energy
-77.7699
eV
Raw total energy
-77.7699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.2980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

PmY4Se5 Pm4YSe5

Computed at

2024-12-23 13:48:13

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: agm034292683).

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 agm034292683
data_agm034292683
_cell_length_a     9.23762
_cell_length_b     9.23762
_cell_length_c     8.17781
_cell_angle_alpha  76.89210
_cell_angle_beta   103.10790
_cell_angle_gamma  153.99318
_cell_volume       297.58484
_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 0.83083 0.16917 0.16399 1.00000
  Pm2 Pm 0.16917 0.83083 0.83601 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.82988 0.17012 0.66618 1.00000
  Y3 Y 0.17012 0.82988 0.33382 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.33512 0.66488 0.42429 1.00000
  Se2 Se 0.66316 0.33684 0.08838 1.00000
  Se3 Se 0.66488 0.33512 0.57571 1.00000
  Se4 Se 0.99747 0.00253 0.74821 1.00000
  Se5 Se 0.00253 0.99747 0.25179 1.00000
  Se6 Se 0.33684 0.66316 0.91162 1.00000
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