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Ce2Y3ScTe6

Alexandria ALEX

Alex-ID: agm004601014 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Y3ScTe6
Alex-ID
agm004601014
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.00
ų
Cell a
4.3472
Å
Cell b
8.8257
Å
Cell c
9.8019
Å
α angle
103.53
°
β angle
102.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Y3ScTe6
Ce
2.00 · 16.7%
Y
3.00 · 25.0%
Sc
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-1.2921
eV/atom
Corrected total energy
-71.9437
eV
Raw total energy
-71.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
17.9866
Total magnetisation
2.6187
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

YTe Ce4YTe5 ScTe

Computed at

2022-06-29 06:18:01.848167

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: agm004601014).

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 agm004601014
data_agm004601014
_cell_length_a     4.34724
_cell_length_b     8.82567
_cell_length_c     9.80192
_cell_angle_alpha  103.52645
_cell_angle_beta   102.81211
_cell_angle_gamma  90.00000
_cell_volume       356.00492
_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 0.83273 0.66453 0.66546 1.00000
  Ce2 Ce 0.16727 0.33547 0.33454 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.82835 0.16435 0.65669 1.00000
  Y3 Y 0.17165 0.83565 0.34331 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33939 0.92614 0.67878 1.00000
  Te2 Te 0.66370 0.58986 0.32740 1.00000
  Te3 Te 0.66061 0.07386 0.32122 1.00000
  Te4 Te 0.99600 0.23802 0.99200 1.00000
  Te5 Te 0.00400 0.76198 0.00800 1.00000
  Te6 Te 0.33630 0.41014 0.67260 1.00000
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