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CeY2ThSb4

Alexandria ALEX

Alex-ID: agm024896261 · Space group: I4/mmm (#139)

Basic Information

Formula
CeY2ThSb4
Alex-ID
agm024896261
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.95
ų
Cell a
7.7109
Å
Cell b
7.7109
Å
Cell c
7.7109
Å
α angle
131.76
°
β angle
131.76
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2ThSb4
Ce
1.00 · 12.5%
Y
2.00 · 25.0%
Th
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.0749
eV/atom
Corrected total energy
-51.3711
eV
Raw total energy
-51.3711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.7514
Total magnetisation
0.9169
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Y5ThSb6 Ce2ThSb3 Y3ThSb4

Computed at

2025-04-01 22:49:32

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: agm024896261).

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 agm024896261
data_agm024896261
_cell_length_a     7.71087
_cell_length_b     7.71087
_cell_length_c     7.71087
_cell_angle_alpha  131.75740
_cell_angle_beta   131.75740
_cell_angle_gamma  70.61245
_cell_volume       249.94506
_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
  Y1 Y 0.75000 0.25000 0.50000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.24920 0.24920 0.00000 1.00000
  Sb4 Sb 0.75080 0.75080 0.00000 1.00000
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