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CePr3(YSb3)2

Alexandria ALEX

Alex-ID: agm034986168 · Space group: C2/m (#12)

Basic Information

Formula
CePr3(YSb3)2
Alex-ID
agm034986168
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.85
ų
Cell a
10.0401
Å
Cell b
10.0401
Å
Cell c
8.9908
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3(YSb3)2
Ce
1.00 · 8.3%
Pr
3.00 · 25.0%
Y
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.1564
eV/atom
Corrected total energy
-71.8228
eV
Raw total energy
-71.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
7.6637
Total magnetisation
0.7080
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

CeY5Sb6 CePr5Sb6

Computed at

2024-12-12 09:55:22

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: agm034986168).

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 agm034986168
data_agm034986168
_cell_length_a     10.04006
_cell_length_b     10.04006
_cell_length_c     8.99077
_cell_angle_alpha  77.04613
_cell_angle_beta   102.95387
_cell_angle_gamma  154.12967
_cell_volume       384.84637
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16671 0.83329 0.83142 1.00000
  Pr3 Pr 0.83329 0.16671 0.16858 1.00000
  Y1 Y 0.16771 0.83229 0.33461 1.00000
  Y2 Y 0.83229 0.16771 0.66539 1.00000
  Sb1 Sb 0.66531 0.33469 0.08908 1.00000
  Sb2 Sb 0.33120 0.66880 0.42295 1.00000
  Sb3 Sb 0.33469 0.66531 0.91092 1.00000
  Sb4 Sb 0.99727 0.00273 0.75262 1.00000
  Sb5 Sb 0.00273 0.99727 0.24738 1.00000
  Sb6 Sb 0.66880 0.33120 0.57705 1.00000
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