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Na2Dy(PaSe3)2

Alexandria ALEX

Alex-ID: agm004584686 · Space group: C2/m (#12)

Basic Information

Formula
Na2Dy(PaSe3)2
Alex-ID
agm004584686
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.25
ų
Cell a
7.1266
Å
Cell b
7.1266
Å
Cell c
7.5050
Å
α angle
98.94
°
β angle
98.94
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Dy(PaSe3)2
Na
2.00 · 18.2%
Dy
1.00 · 9.1%
Pa
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-1.4325
eV/atom
Corrected total energy
-62.9406
eV
Raw total energy
-62.9406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.8512
Total magnetisation
3.0347
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Pa2Se3 PaSe2 Na2PaSe3 NaDySe2

Computed at

2022-06-24 04:41:03.905599

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: agm004584686).

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 agm004584686
data_agm004584686
_cell_length_a     7.12656
_cell_length_b     7.12656
_cell_length_c     7.50498
_cell_angle_alpha  98.93794
_cell_angle_beta   98.93794
_cell_angle_gamma  119.58982
_cell_volume       315.25083
_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
  Na1 Na 0.83372 0.16628 0.00000 1.00000
  Na2 Na 0.16628 0.83372 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.33780 0.66220 0.50000 1.00000
  Pa2 Pa 0.66220 0.33780 0.50000 1.00000
  Se1 Se 0.74735 0.74735 0.73373 1.00000
  Se2 Se 0.07181 0.40932 0.72671 1.00000
  Se3 Se 0.25265 0.25265 0.26627 1.00000
  Se4 Se 0.40932 0.07181 0.72671 1.00000
  Se5 Se 0.92819 0.59068 0.27329 1.00000
  Se6 Se 0.59068 0.92819 0.27329 1.00000
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