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CeY3(HoSb3)2

Alexandria ALEX

Alex-ID: agm044697333 · Space group: C2/m (#12)

Basic Information

Formula
CeY3(HoSb3)2
Alex-ID
agm044697333
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.00
ų
Cell a
7.6232
Å
Cell b
7.6232
Å
Cell c
7.6301
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY3(HoSb3)2
Ce
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.1300
eV/atom
Corrected total energy
-72.7748
eV
Raw total energy
-72.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
6.2408
Total magnetisation
0.6624
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ce4Y3HoSb8 YHo3Sb4 Y3HoSb4

Computed at

2025-01-07 05:08:45

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: agm044697333).

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 agm044697333
data_agm044697333
_cell_length_a     7.62318
_cell_length_b     7.62318
_cell_length_c     7.63010
_cell_angle_alpha  80.40536
_cell_angle_beta   99.59464
_cell_angle_gamma  59.99106
_cell_volume       361.99851
_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 0.16489 0.16489 0.50000 1.00000
  Y2 Y 0.83511 0.83511 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.33277 0.33277 0.00000 1.00000
  Ho2 Ho 0.66723 0.66723 0.00000 1.00000
  Sb1 Sb 0.42055 0.91608 0.25127 1.00000
  Sb2 Sb 0.25406 0.74594 0.75120 1.00000
  Sb3 Sb 0.57945 0.08392 0.74873 1.00000
  Sb4 Sb 0.08392 0.57945 0.25127 1.00000
  Sb5 Sb 0.74594 0.25406 0.24880 1.00000
  Sb6 Sb 0.91608 0.42055 0.74873 1.00000
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