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CeHo3Er5

Alexandria ALEX

Alex-ID: agm003565254 · Space group: C2/m (#12)

Basic Information

Formula
CeHo3Er5
Alex-ID
agm003565254
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
596.19
ų
Cell a
10.2127
Å
Cell b
10.2127
Å
Cell c
9.2604
Å
α angle
63.56
°
β angle
63.56
°
γ angle
44.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo3Er5
Ce
2.00 · 11.1%
Ho
6.00 · 33.3%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4271
eV/atom
Formation energy
0.4226
eV/atom
Corrected total energy
-77.3607
eV
Raw total energy
-77.3607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
33.7608
Total magnetisation
1.9085
μB

Additional Information

Prototype ID

AB3C5_228_spg12

Decomposition

Ho7Er2 HoEr5 Ce

Computed at

2022-03-29 17:23:55.549878

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: agm003565254).

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 agm003565254
data_agm003565254
_cell_length_a     10.21273
_cell_length_b     10.21273
_cell_length_c     9.26036
_cell_angle_alpha  63.55771
_cell_angle_beta   63.55771
_cell_angle_gamma  44.77476
_cell_volume       596.18618
_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 0.84762 0.84762 0.96655 1.00000
  Ce2 Ce 0.15238 0.15238 0.03345 1.00000
  Ho1 Ho 0.32598 0.32598 0.00438 1.00000
  Ho2 Ho 0.15410 0.15410 0.65626 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Ho5 Ho 0.67402 0.67402 0.99562 1.00000
  Ho6 Ho 0.84590 0.84590 0.34374 1.00000
  Er1 Er 0.46589 0.89659 0.32156 1.00000
  Er2 Er 0.32856 0.67144 0.00000 1.00000
  Er3 Er 0.33025 0.33025 0.34112 1.00000
  Er4 Er 0.50412 0.50412 0.33248 1.00000
  Er5 Er 0.49588 0.49588 0.66752 1.00000
  Er6 Er 0.66975 0.66975 0.65888 1.00000
  Er7 Er 0.89659 0.46589 0.32156 1.00000
  Er8 Er 0.67144 0.32856 0.00000 1.00000
  Er9 Er 0.53411 0.10341 0.67844 1.00000
  Er10 Er 0.10341 0.53411 0.67844 1.00000
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