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Ce3(NdTe3)2

Alexandria ALEX

Alex-ID: agm037149263 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(NdTe3)2
Alex-ID
agm037149263
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.10
ų
Cell a
7.7461
Å
Cell b
7.7461
Å
Cell c
7.7579
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(NdTe3)2
Ce
3.00 · 27.3%
Nd
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.4131
eV/atom
Corrected total energy
-61.7410
eV
Raw total energy
-61.7410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
23.5582
Total magnetisation
3.6286
μB

Additional Information

Prototype ID

A2B3C6_72_spg155

Decomposition

Ce3(NdTe2)4 Ce3Te4

Computed at

2025-03-13 02:30:27

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: agm037149263).

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 agm037149263
data_agm037149263
_cell_length_a     7.74615
_cell_length_b     7.74615
_cell_length_c     7.75795
_cell_angle_alpha  80.39199
_cell_angle_beta   99.60801
_cell_angle_gamma  60.02003
_cell_volume       380.10058
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.66861 0.66861 0.50000 1.00000
  Ce3 Ce 0.33139 0.33139 0.50000 1.00000
  Nd1 Nd 0.83430 0.83430 0.00000 1.00000
  Nd2 Nd 0.16570 0.16570 0.00000 1.00000
  Te1 Te 0.58074 0.09488 0.24348 1.00000
  Te2 Te 0.25722 0.74278 0.24569 1.00000
  Te3 Te 0.90512 0.41926 0.24348 1.00000
  Te4 Te 0.74278 0.25722 0.75431 1.00000
  Te5 Te 0.41926 0.90512 0.75652 1.00000
  Te6 Te 0.09488 0.58074 0.75652 1.00000
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