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CeTh2ScSb5

Alexandria ALEX

Alex-ID: agm005174635 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeTh2ScSb5
Alex-ID
agm005174635
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
295.95
ų
Cell a
5.0610
Å
Cell b
5.0610
Å
Cell c
11.5546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh2ScSb5
Ce
1.00 · 11.1%
Th
2.00 · 22.2%
Sc
1.00 · 11.1%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5569
eV/atom
Formation energy
-0.3938
eV/atom
Corrected total energy
-51.2663
eV
Raw total energy
-51.2663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0223
Total magnetisation
0.6196
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Ce3ScSb5 Th3Sb4 ScSb

Computed at

2023-01-19 13:54:01.658423

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: agm005174635).

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 agm005174635
data_agm005174635
_cell_length_a     5.06098
_cell_length_b     5.06098
_cell_length_c     11.55462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.95428
_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
  Th1 Th 0.50000 0.50000 0.30170 1.00000
  Th2 Th 0.50000 0.50000 0.69830 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.74607 1.00000
  Sb4 Sb 0.00000 0.00000 0.25393 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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