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Ce(Ho3Er)2

Alexandria ALEX

Alex-ID: agm003483036 · Space group: R3m (#160)

Basic Information

Formula
Ce(Ho3Er)2
Alex-ID
agm003483036
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
282.97
ų
Cell a
7.2203
Å
Cell b
7.2203
Å
Cell c
7.5273
Å
α angle
61.34
°
β angle
61.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Ho3Er)2
Ce
1.00 · 11.1%
Ho
6.00 · 66.7%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3152
eV/atom
Formation energy
0.3121
eV/atom
Corrected total energy
-39.7217
eV
Raw total energy
-39.7217
eV

Electronic Structure

Indirect band gap
0.0757
eV
Direct band gap
0.1146
eV
DOS at Fermi level
8.5328
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_723_spg160

Decomposition

Ho7Er2 HoEr5 Ce

Computed at

2022-04-21 12:35:33.489280

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: agm003483036).

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 agm003483036
data_agm003483036
_cell_length_a     7.22029
_cell_length_b     7.22029
_cell_length_c     7.52725
_cell_angle_alpha  61.34005
_cell_angle_beta   61.34005
_cell_angle_gamma  60.00000
_cell_volume       282.96788
_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 0.31823 0.31823 0.04530 1.00000
  Ho1 Ho 0.77712 0.26027 0.70242 1.00000
  Ho2 Ho 0.26019 0.77712 0.70242 1.00000
  Ho3 Ho 0.26027 0.26019 0.70242 1.00000
  Ho4 Ho 0.05329 0.60781 0.28568 1.00000
  Ho5 Ho 0.05321 0.05329 0.28568 1.00000
  Ho6 Ho 0.60781 0.05321 0.28568 1.00000
  Er1 Er 0.75665 0.75665 0.73005 1.00000
  Er2 Er 0.57890 0.57890 0.26329 1.00000
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