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Ce(HoEr)5

Alexandria ALEX

Alex-ID: agm003674650 · Space group: Immm (#71)

Basic Information

Formula
Ce(HoEr)5
Alex-ID
agm003674650
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.77
ų
Cell a
5.8672
Å
Cell b
9.7287
Å
Cell c
6.8730
Å
α angle
110.16
°
β angle
90.00
°
γ angle
107.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(HoEr)5
Ce
1.00 · 9.1%
Ho
5.00 · 45.5%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2968
eV/atom
Formation energy
0.2927
eV/atom
Corrected total energy
-48.4211
eV
Raw total energy
-48.4211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
21.1282
Total magnetisation
1.8134
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Ho7Er2 HoEr5 Ce

Computed at

2022-04-09 12:52:19.996562

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: agm003674650).

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 agm003674650
data_agm003674650
_cell_length_a     5.86722
_cell_length_b     9.72870
_cell_length_c     6.87305
_cell_angle_alpha  110.15546
_cell_angle_beta   90.00000
_cell_angle_gamma  107.55024
_cell_volume       348.77457
_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 0.82371 0.64743 0.06611 1.00000
  Ho2 Ho 0.82347 0.64694 0.57980 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.17653 0.35306 0.42020 1.00000
  Ho5 Ho 0.17629 0.35257 0.93389 1.00000
  Er1 Er 0.67264 0.34528 0.17540 1.00000
  Er2 Er 0.62465 0.24930 0.62812 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.37535 0.75070 0.37188 1.00000
  Er5 Er 0.32736 0.65472 0.82460 1.00000
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