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Ce7NdTe8

Alexandria ALEX

Alex-ID: agm045588602 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce7NdTe8
Alex-ID
agm045588602
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
511.68
ų
Cell a
8.9778
Å
Cell b
8.9778
Å
Cell c
8.9778
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7NdTe8
Ce
7.00 · 43.8%
Nd
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.3720
eV/atom
Corrected total energy
-93.3945
eV
Raw total energy
-93.3945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
53.8967
Total magnetisation
7.9121
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Ce5NdTe6 CeTe

Computed at

2024-10-26 06:43:55.333940

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: agm045588602).

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 agm045588602
data_agm045588602
_cell_length_a     8.97782
_cell_length_b     8.97782
_cell_length_c     8.97782
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       511.67929
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Ce5 Ce 0.50000 0.00000 0.00000 1.00000
  Ce6 Ce 0.00000 0.00000 0.50000 1.00000
  Ce7 Ce 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.25014 0.25014 0.74986 1.00000
  Te2 Te 0.74986 0.25014 0.25014 1.00000
  Te3 Te 0.75000 0.75000 0.75000 1.00000
  Te4 Te 0.74986 0.25014 0.74986 1.00000
  Te5 Te 0.25014 0.74986 0.25014 1.00000
  Te6 Te 0.25000 0.25000 0.25000 1.00000
  Te7 Te 0.25014 0.74986 0.74986 1.00000
  Te8 Te 0.74986 0.74986 0.25014 1.00000
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