Navigation

HEAS Data Platform · Materials Science Database

Na2Dy3ErSe6

Alexandria ALEX

Alex-ID: agm004637656 · Space group: C2/m (#12)

Basic Information

Formula
Na2Dy3ErSe6
Alex-ID
agm004637656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.16
ų
Cell a
7.0877
Å
Cell b
7.0877
Å
Cell c
7.1557
Å
α angle
99.48
°
β angle
99.48
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Dy3ErSe6
Na
2.00 · 16.7%
Dy
3.00 · 25.0%
Er
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.7073
eV/atom
Corrected total energy
-62.4433
eV
Raw total energy
-62.4433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
3.1600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3Dy2ErSe6 Na4DyEr3Se8 NaDy5Se6

Computed at

2022-06-27 22:54:02.379020

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: agm004637656).

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 agm004637656
data_agm004637656
_cell_length_a     7.08774
_cell_length_b     7.08774
_cell_length_c     7.15575
_cell_angle_alpha  99.47925
_cell_angle_beta   99.47925
_cell_angle_gamma  119.93838
_cell_volume       294.15906
_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 0.33425 0.66575 0.00000 1.00000
  Na2 Na 0.66575 0.33425 0.00000 1.00000
  Dy1 Dy 0.16959 0.83041 0.50000 1.00000
  Dy2 Dy 0.83041 0.16959 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91620 0.58861 0.74846 1.00000
  Se2 Se 0.75852 0.75852 0.25569 1.00000
  Se3 Se 0.08380 0.41139 0.25154 1.00000
  Se4 Se 0.58861 0.91620 0.74846 1.00000
  Se5 Se 0.24148 0.24148 0.74431 1.00000
  Se6 Se 0.41139 0.08380 0.25154 1.00000
Get direct link