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CeHo8Er3

Alexandria ALEX

Alex-ID: agm005961855 · Space group: I4/mmm (#139)

Basic Information

Formula
CeHo8Er3
Alex-ID
agm005961855
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
440.13
ų
Cell a
7.6016
Å
Cell b
7.6016
Å
Cell c
9.3223
Å
α angle
114.06
°
β angle
114.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo8Er3
Ce
1.00 · 8.3%
Ho
8.00 · 66.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.7661
eV/atom
Formation energy
0.7629
eV/atom
Corrected total energy
-47.0960
eV
Raw total energy
-47.0960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.9252
Total magnetisation
-1.6790
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Ho7Er2 HoEr5 Ce

Computed at

2023-09-07 21:58:22.653147

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: agm005961855).

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 agm005961855
data_agm005961855
_cell_length_a     7.60163
_cell_length_b     7.60163
_cell_length_c     9.32233
_cell_angle_alpha  114.06113
_cell_angle_beta   114.06113
_cell_angle_gamma  90.00000
_cell_volume       440.12705
_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
  Ho1 Ho 0.37243 0.37243 0.24843 1.00000
  Ho2 Ho 0.37243 0.87600 0.24843 1.00000
  Ho3 Ho 0.12400 0.62757 0.75157 1.00000
  Ho4 Ho 0.12400 0.12400 0.75157 1.00000
  Ho5 Ho 0.87600 0.87600 0.24843 1.00000
  Ho6 Ho 0.87600 0.37243 0.24843 1.00000
  Ho7 Ho 0.62757 0.12400 0.75157 1.00000
  Ho8 Ho 0.62757 0.62757 0.75157 1.00000
  Er1 Er 0.75000 0.25000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.25000 0.75000 0.50000 1.00000
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