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Na3Dy2HoSe6

Alexandria ALEX

Alex-ID: agm021257461 · Space group: C2/m (#12)

Basic Information

Formula
Na3Dy2HoSe6
Alex-ID
agm021257461
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.15
ų
Cell a
9.4372
Å
Cell b
9.4372
Å
Cell c
8.4880
Å
α angle
75.12
°
β angle
75.12
°
γ angle
25.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Dy2HoSe6
Na
3.00 · 25.0%
Dy
2.00 · 16.7%
Ho
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.7039
eV/atom
Corrected total energy
-59.1330
eV
Raw total energy
-59.1330
eV

Electronic Structure

Indirect band gap
1.8652
eV
Direct band gap
2.0215
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Na4Dy3HoSe8 Na3Dy(HoSe3)2

Computed at

2024-11-02 02:36:51.196396

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: agm021257461).

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 agm021257461
data_agm021257461
_cell_length_a     9.43718
_cell_length_b     9.43718
_cell_length_c     8.48801
_cell_angle_alpha  75.11711
_cell_angle_beta   75.11711
_cell_angle_gamma  25.34267
_cell_volume       312.15418
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.83324 0.83324 0.83312 1.00000
  Na3 Na 0.16676 0.16676 0.16688 1.00000
  Dy1 Dy 0.83344 0.83344 0.33279 1.00000
  Dy2 Dy 0.16656 0.16656 0.66721 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33828 0.33828 0.09409 1.00000
  Se2 Se 0.67114 0.67114 0.42842 1.00000
  Se3 Se 0.66172 0.66172 0.90591 1.00000
  Se4 Se 0.00441 0.00441 0.76278 1.00000
  Se5 Se 0.99559 0.99559 0.23722 1.00000
  Se6 Se 0.32886 0.32886 0.57158 1.00000
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