Navigation

HEAS Data Platform · Materials Science Database

DyPa5Se6

Alexandria ALEX

Alex-ID: agm006123741 · Space group: C2/m (#12)

Basic Information

Formula
DyPa5Se6
Alex-ID
agm006123741
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.80
ų
Cell a
7.0654
Å
Cell b
7.0654
Å
Cell c
6.9617
Å
α angle
99.66
°
β angle
99.66
°
γ angle
119.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPa5Se6
Pa
5.00 · 41.7%
Se
6.00 · 50.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.2807
eV/atom
Corrected total energy
-88.4087
eV
Raw total energy
-88.4087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
22.1544
Total magnetisation
2.8599
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Dy5Se6 PaSe Pa

Computed at

2023-09-07 09:00:41.698629

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: agm006123741).

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 agm006123741
data_agm006123741
_cell_length_a     7.06538
_cell_length_b     7.06538
_cell_length_c     6.96174
_cell_angle_alpha  99.65639
_cell_angle_beta   99.65641
_cell_angle_gamma  119.32450
_cell_volume       285.79953
_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
  Pa1 Pa 0.83217 0.16783 0.50000 1.00000
  Pa2 Pa 0.66607 0.33393 0.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.33393 0.66607 1.00000 1.00000
  Pa5 Pa 0.16783 0.83217 0.50000 1.00000
  Se1 Se 0.41211 0.08185 0.24690 1.00000
  Se2 Se 0.91815 0.58789 0.75310 1.00000
  Se3 Se 0.24636 0.24636 0.75038 1.00000
  Se4 Se 0.75364 0.75364 0.24962 1.00000
  Se5 Se 0.08185 0.41211 0.24690 1.00000
  Se6 Se 0.58789 0.91815 0.75310 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Get direct link