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Ce3Y2HoSb6

Alexandria ALEX

Alex-ID: agm041158905 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Y2HoSb6
Alex-ID
agm041158905
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.03
ų
Cell a
9.9293
Å
Cell b
9.9293
Å
Cell c
8.8793
Å
α angle
77.19
°
β angle
77.19
°
γ angle
25.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y2HoSb6
Ce
3.00 · 25.0%
Y
2.00 · 16.7%
Ho
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0983
eV/atom
Corrected total energy
-73.2207
eV
Raw total energy
-73.2207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.8480
Total magnetisation
2.3915
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce3Y2HoSb6

Computed at

2024-11-09 08:04:47.932988

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: agm041158905).

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 agm041158905
data_agm041158905
_cell_length_a     9.92934
_cell_length_b     9.92934
_cell_length_c     8.87928
_cell_angle_alpha  77.18936
_cell_angle_beta   77.18936
_cell_angle_gamma  25.87511
_cell_volume       372.02638
_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 0.50000 1.00000
  Ce2 Ce 0.16684 0.16684 0.16672 1.00000
  Ce3 Ce 0.83316 0.83316 0.83328 1.00000
  Y1 Y 0.16655 0.16655 0.66687 1.00000
  Y2 Y 0.83345 0.83345 0.33313 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66489 0.66489 0.91388 1.00000
  Sb2 Sb 0.33202 0.33202 0.58003 1.00000
  Sb3 Sb 0.33511 0.33511 0.08612 1.00000
  Sb4 Sb 0.99884 0.99884 0.24549 1.00000
  Sb5 Sb 0.00116 0.00116 0.75451 1.00000
  Sb6 Sb 0.66798 0.66798 0.41997 1.00000
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