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Dy2PaSe3

Alexandria ALEX

Alex-ID: agm005757199 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Dy2PaSe3
Alex-ID
agm005757199
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
286.97
ų
Cell a
3.9542
Å
Cell b
3.9542
Å
Cell c
21.1928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PaSe3
Dy
4.00 · 33.3%
Pa
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-1.5387
eV/atom
Corrected total energy
-76.8209
eV
Raw total energy
-76.8209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
11.9152
Total magnetisation
1.0902
μB

Additional Information

Prototype ID

AB2C3_565_spg194

Decomposition

Dy5Se6 PaSe Pa

Computed at

2023-08-24 21:00:38.223639

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: agm005757199).

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 agm005757199
data_agm005757199
_cell_length_a     3.95418
_cell_length_b     3.95418
_cell_length_c     21.19284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       286.96753
_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
  Dy1 Dy 0.33333 0.66667 0.91468 1.00000
  Dy2 Dy 0.66667 0.33333 0.08532 1.00000
  Dy3 Dy 0.66667 0.33333 0.41468 1.00000
  Dy4 Dy 0.33333 0.66667 0.58532 1.00000
  Pa1 Pa 0.00000 0.00000 0.25000 1.00000
  Pa2 Pa 0.00000 0.00000 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.33333 0.66667 0.16319 1.00000
  Se3 Se 0.33333 0.66667 0.33681 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  Se5 Se 0.66667 0.33333 0.66319 1.00000
  Se6 Se 0.66667 0.33333 0.83681 1.00000
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