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Dy2Pa2Se7

Alexandria ALEX

Alex-ID: agm003318554 · Space group: Imm2 (#44)

Basic Information

Formula
Dy2Pa2Se7
Alex-ID
agm003318554
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
268.42
ų
Cell a
4.0270
Å
Cell b
8.8788
Å
Cell c
8.8788
Å
α angle
61.22
°
β angle
76.89
°
γ angle
76.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Pa2Se7
Dy
2.00 · 18.2%
Pa
2.00 · 18.2%
Se
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-1.5704
eV/atom
Corrected total energy
-69.9139
eV
Raw total energy
-69.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.1565
Total magnetisation
1.6362
μB

Additional Information

Prototype ID

A2B2C7_304_spg44

Decomposition

Dy2Se3 PaSe2

Computed at

2022-01-22 13:11:23.362003

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: agm003318554).

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 agm003318554
data_agm003318554
_cell_length_a     4.02701
_cell_length_b     8.87879
_cell_length_c     8.87879
_cell_angle_alpha  61.22075
_cell_angle_beta   76.89262
_cell_angle_gamma  76.89262
_cell_volume       268.41505
_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 0.00000 0.78272 0.21728 1.00000
  Dy2 Dy 0.50000 0.32279 0.67721 1.00000
  Pa1 Pa 0.73956 0.85376 0.66711 1.00000
  Pa2 Pa 0.26044 0.33289 0.14624 1.00000
  Se1 Se 0.81756 0.07329 0.29158 1.00000
  Se2 Se 0.85875 0.42306 0.85944 1.00000
  Se3 Se 0.50000 0.01019 0.98981 1.00000
  Se4 Se 0.61075 0.49235 0.28616 1.00000
  Se5 Se 0.38925 0.71384 0.50765 1.00000
  Se6 Se 0.18244 0.70842 0.92671 1.00000
  Se7 Se 0.14125 0.14056 0.57694 1.00000
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