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CeSc2Te3

Alexandria ALEX

Alex-ID: agm019449309 · Space group: C2/m (#12)

Basic Information

Formula
CeSc2Te3
Alex-ID
agm019449309
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.30
ų
Cell a
7.3700
Å
Cell b
7.3700
Å
Cell c
7.4649
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc2Te3
Ce
2.00 · 16.7%
Sc
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-1.1793
eV/atom
Corrected total energy
-70.1958
eV
Raw total energy
-70.1958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
18.9254
Total magnetisation
2.4143
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

ScTe CeTe

Computed at

2025-04-14 07:25:17

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: agm019449309).

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 agm019449309
data_agm019449309
_cell_length_a     7.37003
_cell_length_b     7.37003
_cell_length_c     7.46488
_cell_angle_alpha  80.48301
_cell_angle_beta   99.51699
_cell_angle_gamma  59.97564
_cell_volume       331.29858
_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 0.66465 0.66465 0.00000 1.00000
  Ce2 Ce 0.33535 0.33535 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.82427 0.82427 0.50000 1.00000
  Sc4 Sc 0.17573 0.17573 0.50000 1.00000
  Te1 Te 0.77331 0.22669 0.27233 1.00000
  Te2 Te 0.22669 0.77331 0.72767 1.00000
  Te3 Te 0.08677 0.59398 0.26422 1.00000
  Te4 Te 0.40602 0.91323 0.26422 1.00000
  Te5 Te 0.59398 0.08677 0.73578 1.00000
  Te6 Te 0.91323 0.40602 0.73578 1.00000
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