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CePr2HoEr5

Alexandria ALEX

Alex-ID: agm005177626 · Space group: I4/mcm (#140)

Basic Information

Formula
CePr2HoEr5
Alex-ID
agm005177626
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
572.76
ų
Cell a
8.5524
Å
Cell b
8.5524
Å
Cell c
9.8940
Å
α angle
115.61
°
β angle
115.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2HoEr5
Ce
2.00 · 11.1%
Pr
4.00 · 22.2%
Ho
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2797
eV/atom
Formation energy
0.2757
eV/atom
Corrected total energy
-80.8265
eV
Raw total energy
-80.8265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
30.5492
Total magnetisation
-1.9566
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Ce Pr HoEr5

Computed at

2023-01-21 10:13:58.359018

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: agm005177626).

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 agm005177626
data_agm005177626
_cell_length_a     8.55238
_cell_length_b     8.55238
_cell_length_c     9.89401
_cell_angle_alpha  115.60728
_cell_angle_beta   115.60728
_cell_angle_gamma  90.00000
_cell_volume       572.76244
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.12065 0.37935 0.00000 1.00000
  Pr2 Pr 0.62065 0.12065 0.00000 1.00000
  Pr3 Pr 0.37935 0.87935 1.00000 1.00000
  Pr4 Pr 0.87935 0.62065 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.93551 0.43551 0.28409 1.00000
  Er2 Er 0.65142 0.15142 0.71591 1.00000
  Er3 Er 0.06449 0.56449 0.71591 1.00000
  Er4 Er 0.15142 0.06449 0.71591 1.00000
  Er5 Er 0.56449 0.65142 0.71591 1.00000
  Er6 Er 0.84858 0.93551 0.28409 1.00000
  Er7 Er 0.43551 0.34858 0.28409 1.00000
  Er8 Er 0.34858 0.84858 0.28409 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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