Navigation

HEAS Data Platform · Materials Science Database

YPaSe2

Alexandria ALEX

Alex-ID: agm005677974 · Space group: P-3m1 (#164)

Basic Information

Formula
YPaSe2
Alex-ID
agm005677974
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
287.30
ų
Cell a
4.0207
Å
Cell b
4.0207
Å
Cell c
20.5212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPaSe2
Y
3.00 · 25.0%
Pa
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.4800
eV/atom
Corrected total energy
-86.5887
eV
Raw total energy
-86.5887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.5333
Total magnetisation
1.2024
μB

Additional Information

Prototype ID

ABC2_253_spg164

Decomposition

Y5Se6 PaSe Pa

Computed at

2023-07-13 11:50:27.055798

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: agm005677974).

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 agm005677974
data_agm005677974
_cell_length_a     4.02069
_cell_length_b     4.02069
_cell_length_c     20.52120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       287.29955
_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
  Y1 Y 0.33333 0.66667 0.66815 1.00000
  Y2 Y 0.66667 0.33333 0.33185 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.66667 0.33333 0.83523 1.00000
  Pa2 Pa 0.33333 0.66667 0.16477 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.91768 1.00000
  Se2 Se 0.66667 0.33333 0.08232 1.00000
  Se3 Se 0.33333 0.66667 0.41674 1.00000
  Se4 Se 0.66667 0.33333 0.58326 1.00000
  Se5 Se 1.00000 1.00000 0.74946 1.00000
  Se6 Se 0.00000 0.00000 0.25054 1.00000
Get direct link