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CePr3Ho2

Alexandria ALEX

Alex-ID: agm037307883 · Space group: Pnnm (#58)

Basic Information

Formula
CePr3Ho2
Alex-ID
agm037307883
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
404.24
ų
Cell a
5.7502
Å
Cell b
7.0678
Å
Cell c
9.9466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3Ho2
Ce
2.00 · 16.7%
Pr
6.00 · 50.0%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
0.1076
eV/atom
Corrected total energy
-57.5944
eV
Raw total energy
-57.5944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
23.8021
Total magnetisation
1.7959
μB

Additional Information

Prototype ID

AB2C3_378_spg59

Decomposition

Pr2Ho7 Ce Pr

Computed at

2025-04-13 14:44:17

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: agm037307883).

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 agm037307883
data_agm037307883
_cell_length_a     5.75020
_cell_length_b     7.06780
_cell_length_c     9.94657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.24103
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.75158 0.83316 1.00000
  Pr4 Pr 0.50000 0.24842 0.16684 1.00000
  Pr5 Pr 0.00000 0.74842 0.33316 1.00000
  Pr6 Pr 0.00000 0.25158 0.66684 1.00000
  Ho1 Ho 0.50000 0.25009 0.83349 1.00000
  Ho2 Ho 0.00000 0.24991 0.33349 1.00000
  Ho3 Ho 0.00000 0.75009 0.66651 1.00000
  Ho4 Ho 0.50000 0.74991 0.16651 1.00000
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