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NaDyThSe4

Alexandria ALEX

Alex-ID: agm090160339 · Space group: P2/m (#10)

Basic Information

Formula
NaDyThSe4
Alex-ID
agm090160339
Elements
4
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
217.61
ų
Cell a
7.2626
Å
Cell b
4.2513
Å
Cell c
7.5112
Å
α angle
90.00
°
β angle
110.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDyThSe4
Na
1.00 · 14.3%
Dy
1.00 · 14.3%
Th
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-1.6853
eV/atom
Corrected total energy
-39.1050
eV
Raw total energy
-39.1050
eV

Electronic Structure

Indirect band gap
2.2034
eV
Direct band gap
2.2034
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_106_spg10

Decomposition

NaDySe2 ThSe2

Computed at

2025-05-24 17:08:32

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: agm090160339).

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 agm090160339
data_agm090160339
_cell_length_a     7.26257
_cell_length_b     4.25127
_cell_length_c     7.51124
_cell_angle_alpha  90.00000
_cell_angle_beta   110.22844
_cell_angle_gamma  90.00000
_cell_volume       217.60628
_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 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75132 0.50000 0.77558 1.00000
  Se2 Se 0.24868 0.50000 0.22442 1.00000
  Se3 Se 0.74218 0.00000 0.22532 1.00000
  Se4 Se 0.25782 0.00000 0.77468 1.00000
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