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CeHo2(ErSb2)3

Alexandria ALEX

Alex-ID: agm034425762 · Space group: C2/m (#12)

Basic Information

Formula
CeHo2(ErSb2)3
Alex-ID
agm034425762
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.11
ų
Cell a
9.7905
Å
Cell b
9.7905
Å
Cell c
8.7695
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo2(ErSb2)3
Ce
1.00 · 8.3%
Ho
2.00 · 16.7%
Er
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.0907
eV/atom
Corrected total energy
-66.6020
eV
Raw total energy
-66.6020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.7066
Total magnetisation
0.7194
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

HoEr3Sb4 Ho3ErSb4 CeSb

Computed at

2024-12-12 00:08:23

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: agm034425762).

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 agm034425762
data_agm034425762
_cell_length_a     9.79052
_cell_length_b     9.79052
_cell_length_c     8.76952
_cell_angle_alpha  77.06595
_cell_angle_beta   102.93405
_cell_angle_gamma  154.11955
_cell_volume       357.10866
_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
  Ho1 Ho 0.16805 0.83195 0.33502 1.00000
  Ho2 Ho 0.83195 0.16805 0.66498 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16628 0.83372 0.83156 1.00000
  Er3 Er 0.83372 0.16628 0.16844 1.00000
  Sb1 Sb 0.66863 0.33137 0.08327 1.00000
  Sb2 Sb 0.33387 0.66613 0.41644 1.00000
  Sb3 Sb 0.33137 0.66863 0.91673 1.00000
  Sb4 Sb 0.99954 0.00046 0.74430 1.00000
  Sb5 Sb 0.00046 0.99954 0.25570 1.00000
  Sb6 Sb 0.66613 0.33387 0.58356 1.00000
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