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Na3Sm(DyTe3)2

Alexandria ALEX

Alex-ID: agm004613655 · Space group: C2/m (#12)

Basic Information

Formula
Na3Sm(DyTe3)2
Alex-ID
agm004613655
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.74
ų
Cell a
7.7116
Å
Cell b
7.7116
Å
Cell c
7.9930
Å
α angle
99.26
°
β angle
99.26
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sm(DyTe3)2
Na
3.00 · 25.0%
Sm
1.00 · 8.3%
Dy
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.3188
eV/atom
Corrected total energy
-52.5643
eV
Raw total energy
-52.5643
eV

Electronic Structure

Indirect band gap
1.2394
eV
Direct band gap
1.7328
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3Sm2DyTe6 NaDyTe2

Computed at

2022-06-28 01:00:08.515176

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: agm004613655).

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 agm004613655
data_agm004613655
_cell_length_a     7.71158
_cell_length_b     7.71158
_cell_length_c     7.99302
_cell_angle_alpha  99.25664
_cell_angle_beta   99.25664
_cell_angle_gamma  120.00491
_cell_volume       389.74243
_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 0.16505 0.83495 0.50000 1.00000
  Na2 Na 0.83495 0.16505 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33306 0.66694 0.00000 1.00000
  Dy2 Dy 0.66694 0.33306 0.00000 1.00000
  Te1 Te 0.92201 0.58397 0.76644 1.00000
  Te2 Te 0.73956 0.73956 0.23335 1.00000
  Te3 Te 0.07799 0.41603 0.23356 1.00000
  Te4 Te 0.58397 0.92201 0.76644 1.00000
  Te5 Te 0.26044 0.26044 0.76665 1.00000
  Te6 Te 0.41603 0.07799 0.23356 1.00000
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