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CeHo3Er

Alexandria ALEX

Alex-ID: agm003708902 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CeHo3Er
Alex-ID
agm003708902
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
627.21
ų
Cell a
9.2828
Å
Cell b
9.3083
Å
Cell c
7.2587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo3Er
Ce
4.00 · 20.0%
Ho
12.00 · 60.0%
Er
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
0.1647
eV/atom
Corrected total energy
-93.6344
eV
Raw total energy
-93.6344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
37.9822
Total magnetisation
4.5275
μB

Additional Information

Prototype ID

ABC3_4893_spg62

Decomposition

Ho7Er2 HoEr5 Ce

Computed at

2022-04-15 16:09:41.630686

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: agm003708902).

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 agm003708902
data_agm003708902
_cell_length_a     9.28280
_cell_length_b     9.30835
_cell_length_c     7.25873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       627.20914
_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 0.32523 0.67191 0.75000 1.00000
  Ce2 Ce 0.17477 0.17191 0.25000 1.00000
  Ce3 Ce 0.67477 0.32809 0.25000 1.00000
  Ce4 Ce 0.82523 0.82809 0.75000 1.00000
  Ho1 Ho 0.87371 0.12596 0.00420 1.00000
  Ho2 Ho 0.62629 0.62596 0.50420 1.00000
  Ho3 Ho 0.62629 0.62596 0.99580 1.00000
  Ho4 Ho 0.12629 0.87404 0.50420 1.00000
  Ho5 Ho 0.12629 0.87404 0.99580 1.00000
  Ho6 Ho 0.37371 0.37404 0.49580 1.00000
  Ho7 Ho 0.37371 0.37404 0.00420 1.00000
  Ho8 Ho 0.87371 0.12596 0.49580 1.00000
  Ho9 Ho 0.67172 0.32582 0.75000 1.00000
  Ho10 Ho 0.82828 0.82582 0.25000 1.00000
  Ho11 Ho 0.32828 0.67418 0.25000 1.00000
  Ho12 Ho 0.17172 0.17418 0.75000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.50000 1.00000
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