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Ce3Nd2YTe6

Alexandria ALEX

Alex-ID: agm033894040 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Nd2YTe6
Alex-ID
agm033894040
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.69
ų
Cell a
9.9962
Å
Cell b
9.9962
Å
Cell c
8.9846
Å
α angle
77.31
°
β angle
102.69
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd2YTe6
Ce
3.00 · 25.0%
Nd
2.00 · 16.7%
Y
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.3824
eV/atom
Corrected total energy
-69.2487
eV
Raw total energy
-69.2487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
24.0781
Total magnetisation
3.4514
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

NdYTe2 Ce2NdTe3 YTe

Computed at

2024-12-09 23:06:19

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: agm033894040).

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 agm033894040
data_agm033894040
_cell_length_a     9.99616
_cell_length_b     9.99616
_cell_length_c     8.98462
_cell_angle_alpha  77.30572
_cell_angle_beta   102.69428
_cell_angle_gamma  154.27229
_cell_volume       379.68907
_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 0.16696 0.83304 0.33566 1.00000
  Ce3 Ce 0.83304 0.16696 0.66434 1.00000
  Nd1 Nd 0.83070 0.16930 0.16526 1.00000
  Nd2 Nd 0.16930 0.83070 0.83474 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.33716 0.66284 0.91682 1.00000
  Te2 Te 0.66648 0.33352 0.58400 1.00000
  Te3 Te 0.66284 0.33716 0.08318 1.00000
  Te4 Te 0.00106 0.99894 0.75790 1.00000
  Te5 Te 0.99894 0.00106 0.24210 1.00000
  Te6 Te 0.33352 0.66648 0.41600 1.00000
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