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Na4CeNd3Te8

Alexandria ALEX

Alex-ID: agm047876522 · Space group: R-3m (#166)

Basic Information

Formula
Na4CeNd3Te8
Alex-ID
agm047876522
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
543.07
ų
Cell a
9.2038
Å
Cell b
9.2038
Å
Cell c
9.2038
Å
α angle
59.34
°
β angle
59.34
°
γ angle
59.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4CeNd3Te8
Na
4.00 · 25.0%
Ce
1.00 · 6.3%
Nd
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.3083
eV/atom
Corrected total energy
-71.5941
eV
Raw total energy
-71.5941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5381
Total magnetisation
1.0011
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaCeTe2 NaNdTe2

Computed at

2024-10-16 05:44:23.585075

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: agm047876522).

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 agm047876522
data_agm047876522
_cell_length_a     9.20381
_cell_length_b     9.20381
_cell_length_c     9.20381
_cell_angle_alpha  59.34413
_cell_angle_beta   59.34413
_cell_angle_gamma  59.34413
_cell_volume       543.06875
_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 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.75314 0.25419 0.75314 1.00000
  Te2 Te 0.75314 0.75314 0.25419 1.00000
  Te3 Te 0.74656 0.74656 0.74656 1.00000
  Te4 Te 0.25419 0.75314 0.75314 1.00000
  Te5 Te 0.74581 0.24686 0.24686 1.00000
  Te6 Te 0.25344 0.25344 0.25344 1.00000
  Te7 Te 0.24686 0.24686 0.74581 1.00000
  Te8 Te 0.24686 0.74581 0.24686 1.00000
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