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Pm2Y3Se4

Alexandria ALEX

Alex-ID: agm005688291 · Space group: Immm (#71)

Basic Information

Formula
Pm2Y3Se4
Alex-ID
agm005688291
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
239.60
ų
Cell a
4.0341
Å
Cell b
10.8072
Å
Cell c
13.5924
Å
α angle
24.34
°
β angle
81.47
°
γ angle
79.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y3Se4
Pm
2.00 · 22.2%
Y
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-1.5517
eV/atom
Corrected total energy
-56.8183
eV
Raw total energy
-56.8183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1089_spg71

Decomposition

PmY4Se5 Pm4YSe5 Y

Computed at

2023-06-28 06:58:02.085545

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: agm005688291).

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 agm005688291
data_agm005688291
_cell_length_a     4.03413
_cell_length_b     10.80721
_cell_length_c     13.59237
_cell_angle_alpha  24.33931
_cell_angle_beta   81.46597
_cell_angle_gamma  79.24321
_cell_volume       239.59690
_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 0.59342 0.22152 0.59164 1.00000
  Pm2 Pm 0.40658 0.77848 0.40836 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.19857 0.40425 0.19862 1.00000
  Y3 Y 0.80143 0.59575 0.80138 1.00000
  Se1 Se 0.79989 0.10020 0.30002 1.00000
  Se2 Se 0.20011 0.89980 0.69998 1.00000
  Se3 Se 0.40037 0.29727 0.90200 1.00000
  Se4 Se 0.59963 0.70273 0.09800 1.00000
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