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Na4Ce3NdTe8

Alexandria ALEX

Alex-ID: agm044390401 · Space group: R-3m (#166)

Basic Information

Formula
Na4Ce3NdTe8
Alex-ID
agm044390401
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
544.74
ų
Cell a
9.1898
Å
Cell b
9.1898
Å
Cell c
9.1898
Å
α angle
59.68
°
β angle
59.68
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ce3NdTe8
Na
4.00 · 25.0%
Ce
3.00 · 18.8%
Nd
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.2753
eV/atom
Corrected total energy
-73.3884
eV
Raw total energy
-73.3884
eV

Electronic Structure

Indirect band gap
0.0445
eV
Direct band gap
0.0634
eV
DOS at Fermi level
20.3922
Total magnetisation
3.0143
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaCeTe2 NaNdTe2

Computed at

2024-10-15 15:08:20.998594

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: agm044390401).

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 agm044390401
data_agm044390401
_cell_length_a     9.18979
_cell_length_b     9.18979
_cell_length_c     9.18979
_cell_angle_alpha  59.67584
_cell_angle_beta   59.67584
_cell_angle_gamma  59.67584
_cell_volume       544.74248
_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 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.24620 0.74705 0.24620 1.00000
  Te2 Te 0.74705 0.24620 0.24620 1.00000
  Te3 Te 0.25351 0.25351 0.25351 1.00000
  Te4 Te 0.24620 0.24620 0.74705 1.00000
  Te5 Te 0.75380 0.75380 0.25295 1.00000
  Te6 Te 0.74649 0.74649 0.74649 1.00000
  Te7 Te 0.25295 0.75380 0.75380 1.00000
  Te8 Te 0.75380 0.25295 0.75380 1.00000
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