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CeHo8Er5

Alexandria ALEX

Alex-ID: agm006113884 · Space group: I-4 (#82)

Basic Information

Formula
CeHo8Er5
Alex-ID
agm006113884
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
442.71
ų
Cell a
8.3193
Å
Cell b
8.3193
Å
Cell c
8.3193
Å
α angle
110.63
°
β angle
110.63
°
γ angle
107.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo8Er5
Ce
1.00 · 7.1%
Ho
8.00 · 57.1%
Er
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2561
eV/atom
Formation energy
0.2523
eV/atom
Corrected total energy
-61.8435
eV
Raw total energy
-61.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1114
Total magnetisation
-0.3040
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ho7Er2 HoEr5 Ce

Computed at

2023-08-11 03:06:21.031804

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: agm006113884).

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 agm006113884
data_agm006113884
_cell_length_a     8.31931
_cell_length_b     8.31931
_cell_length_c     8.31931
_cell_angle_alpha  110.63471
_cell_angle_beta   110.63471
_cell_angle_gamma  107.16850
_cell_volume       442.70695
_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 0.25000 0.75000 0.50000 1.00000
  Ho1 Ho 0.02331 0.77320 0.10374 1.00000
  Ho2 Ho 0.22680 0.33054 0.25011 1.00000
  Ho3 Ho 0.57429 0.81982 0.41201 1.00000
  Ho4 Ho 0.18018 0.59220 0.75447 1.00000
  Ho5 Ho 0.83772 0.42571 0.24553 1.00000
  Ho6 Ho 0.08043 0.97669 0.74989 1.00000
  Ho7 Ho 0.66946 0.91957 0.89626 1.00000
  Ho8 Ho 0.40780 0.16228 0.58799 1.00000
  Er1 Er 0.89204 0.28758 0.82275 1.00000
  Er2 Er 0.71242 0.53517 0.60447 1.00000
  Er3 Er 0.46483 0.06929 0.17725 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.93071 0.10796 0.39553 1.00000
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