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Na4Nd3DyTe8

Alexandria ALEX

Alex-ID: agm045840296 · Space group: R-3m (#166)

Basic Information

Formula
Na4Nd3DyTe8
Alex-ID
agm045840296
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
536.08
ų
Cell a
9.1998
Å
Cell b
9.1998
Å
Cell c
9.1998
Å
α angle
58.85
°
β angle
58.85
°
γ angle
58.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Nd3DyTe8
Na
4.00 · 25.0%
Nd
3.00 · 18.8%
Dy
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.3230
eV/atom
Corrected total energy
-70.4981
eV
Raw total energy
-70.4981
eV

Electronic Structure

Indirect band gap
1.1136
eV
Direct band gap
1.1136
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaNdTe2 NaDyTe2

Computed at

2025-03-01 08:10:21

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: agm045840296).

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 agm045840296
data_agm045840296
_cell_length_a     9.19978
_cell_length_b     9.19978
_cell_length_c     9.19978
_cell_angle_alpha  58.84684
_cell_angle_beta   58.84684
_cell_angle_gamma  58.84684
_cell_volume       536.08081
_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 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.24204 0.24204 0.75222 1.00000
  Te2 Te 0.75222 0.24204 0.24204 1.00000
  Te3 Te 0.25328 0.25328 0.25328 1.00000
  Te4 Te 0.24204 0.75222 0.24204 1.00000
  Te5 Te 0.75796 0.24778 0.75796 1.00000
  Te6 Te 0.74672 0.74672 0.74672 1.00000
  Te7 Te 0.24778 0.75796 0.75796 1.00000
  Te8 Te 0.75796 0.75796 0.24778 1.00000
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