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CePr(HoEr2)2

Alexandria ALEX

Alex-ID: agm004867589 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CePr(HoEr2)2
Alex-ID
agm004867589
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
251.13
ų
Cell a
5.0369
Å
Cell b
5.0191
Å
Cell c
11.1291
Å
α angle
63.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr(HoEr2)2
Ce
1.00 · 12.5%
Pr
1.00 · 12.5%
Ho
2.00 · 25.0%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
0.0509
eV/atom
Corrected total energy
-37.7193
eV
Raw total energy
-37.7193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.2238
Total magnetisation
1.0314
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Ho7Er2 PrHoEr Ce HoEr5

Computed at

2022-07-13 13:18:11.196796

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: agm004867589).

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 agm004867589
data_agm004867589
_cell_length_a     5.03687
_cell_length_b     5.01906
_cell_length_c     11.12909
_cell_angle_alpha  63.20101
_cell_angle_beta   90.00163
_cell_angle_gamma  90.00094
_cell_volume       251.12884
_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 0.49999 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00001 0.75374 0.74602 1.00000
  Er2 Er 0.99999 0.24626 0.25398 1.00000
  Er3 Er 0.50000 0.74562 0.25436 1.00000
  Er4 Er 0.50000 0.25439 0.74564 1.00000
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