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CeSc2(TlCd)2

Alexandria ALEX

Alex-ID: agm004548751 · Space group: R-3m (#166)

Basic Information

Formula
CeSc2(TlCd)2
Alex-ID
agm004548751
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.95
ų
Cell a
4.9288
Å
Cell b
4.9288
Å
Cell c
8.9244
Å
α angle
73.97
°
β angle
73.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc2(TlCd)2
Ce
1.00 · 14.3%
Sc
2.00 · 28.6%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.1275
eV/atom
Corrected total energy
-26.0694
eV
Raw total energy
-26.0694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
11.5889
Total magnetisation
1.8667
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Sc3TlCd2 CeTl3 CeTl CeCd2

Computed at

2022-06-23 00:57:15.509223

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: agm004548751).

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 agm004548751
data_agm004548751
_cell_length_a     4.92877
_cell_length_b     4.92877
_cell_length_c     8.92436
_cell_angle_alpha  73.96995
_cell_angle_beta   73.96995
_cell_angle_gamma  60.00000
_cell_volume       177.95200
_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 0.00000 1.00000
  Sc1 Sc 0.13741 0.13741 0.58776 1.00000
  Sc2 Sc 0.86259 0.86259 0.41224 1.00000
  Tl1 Tl 0.73444 0.73444 0.79667 1.00000
  Tl2 Tl 0.26556 0.26556 0.20333 1.00000
  Cd1 Cd 0.56063 0.56063 0.31811 1.00000
  Cd2 Cd 0.43937 0.43937 0.68189 1.00000
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