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Ce(ScTe)2

Alexandria ALEX

Alex-ID: agm003402004 · Space group: C2/c (#15)

Basic Information

Formula
Ce(ScTe)2
Alex-ID
agm003402004
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
283.66
ų
Cell a
7.5831
Å
Cell b
7.5831
Å
Cell c
5.9581
Å
α angle
110.16
°
β angle
110.16
°
γ angle
100.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ScTe)2
Ce
2.00 · 20.0%
Sc
4.00 · 40.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2734
eV/atom
Formation energy
-0.7634
eV/atom
Corrected total energy
-57.3941
eV
Raw total energy
-57.3941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
21.6490
Total magnetisation
1.4172
μB

Additional Information

Prototype ID

AB2C2_454_spg70

Decomposition

Sc2Te CeTe

Computed at

2022-02-11 21:55:22.340962

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: agm003402004).

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 agm003402004
data_agm003402004
_cell_length_a     7.58313
_cell_length_b     7.58313
_cell_length_c     5.95813
_cell_angle_alpha  110.16418
_cell_angle_beta   110.16418
_cell_angle_gamma  100.53615
_cell_volume       283.65859
_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 0.89908 0.60092 0.75000 1.00000
  Ce2 Ce 0.10092 0.39908 0.25000 1.00000
  Sc1 Sc 0.22515 0.90456 0.51177 1.00000
  Sc2 Sc 0.40456 0.72515 0.01177 1.00000
  Sc3 Sc 0.77485 0.09544 0.48823 1.00000
  Sc4 Sc 0.59544 0.27485 0.98823 1.00000
  Te1 Te 0.19204 0.30796 0.75000 1.00000
  Te2 Te 0.38089 0.11911 0.25000 1.00000
  Te3 Te 0.61911 0.88089 0.75000 1.00000
  Te4 Te 0.80796 0.69204 0.25000 1.00000
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