Navigation

HEAS Data Platform · Materials Science Database

Na4CePr3Te8

Alexandria ALEX

Alex-ID: agm045653739 · Space group: R-3m (#166)

Basic Information

Formula
Na4CePr3Te8
Alex-ID
agm045653739
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
548.33
ų
Cell a
9.2176
Å
Cell b
9.2176
Å
Cell c
9.2176
Å
α angle
59.57
°
β angle
59.57
°
γ angle
59.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4CePr3Te8
Na
4.00 · 25.0%
Ce
1.00 · 6.3%
Pr
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.3089
eV/atom
Corrected total energy
-71.6376
eV
Raw total energy
-71.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.4150
Total magnetisation
1.0012
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Na3Ce2PrTe6 NaPrTe2

Computed at

2024-11-10 10:52:28.469262

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: agm045653739).

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 agm045653739
data_agm045653739
_cell_length_a     9.21757
_cell_length_b     9.21757
_cell_length_c     9.21757
_cell_angle_alpha  59.56719
_cell_angle_beta   59.56719
_cell_angle_gamma  59.56719
_cell_volume       548.32742
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.75244 0.25352 0.25352 1.00000
  Te2 Te 0.25352 0.75244 0.25352 1.00000
  Te3 Te 0.24718 0.24718 0.24718 1.00000
  Te4 Te 0.25352 0.25352 0.75244 1.00000
  Te5 Te 0.74648 0.74648 0.24756 1.00000
  Te6 Te 0.75282 0.75282 0.75282 1.00000
  Te7 Te 0.74648 0.24756 0.74648 1.00000
  Te8 Te 0.24756 0.74648 0.74648 1.00000
Get direct link