Navigation

HEAS Data Platform · Materials Science Database

NaCe7Te8

Alexandria ALEX

Alex-ID: agm047398985 · Space group: Fm-3m (#225)

Basic Information

Formula
NaCe7Te8
Alex-ID
agm047398985
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
516.20
ų
Cell a
9.0042
Å
Cell b
9.0042
Å
Cell c
9.0042
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe7Te8
Na
1.00 · 6.3%
Ce
7.00 · 43.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3350
eV/atom
Corrected total energy
-89.3496
eV
Raw total energy
-89.3496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
50.8782
Total magnetisation
8.9241
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

NaCe7Te8

Computed at

2025-02-05 16:08:32

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: agm047398985).

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 agm047398985
data_agm047398985
_cell_length_a     9.00416
_cell_length_b     9.00416
_cell_length_c     9.00416
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       516.19563
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Ce5 Ce 0.50000 0.50000 0.00000 1.00000
  Ce6 Ce 0.50000 0.00000 0.50000 1.00000
  Ce7 Ce 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.74829 0.25171 0.74829 1.00000
  Te2 Te 0.74829 0.74829 0.25171 1.00000
  Te3 Te 0.25000 0.25000 0.25000 1.00000
  Te4 Te 0.74829 0.25171 0.25171 1.00000
  Te5 Te 0.25171 0.74829 0.74829 1.00000
  Te6 Te 0.75000 0.75000 0.75000 1.00000
  Te7 Te 0.25171 0.25171 0.74829 1.00000
  Te8 Te 0.25171 0.74829 0.25171 1.00000
Get direct link