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Ce(PrHo)3

Alexandria ALEX

Alex-ID: agm005994136 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce(PrHo)3
Alex-ID
agm005994136
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
483.39
ų
Cell a
8.1711
Å
Cell b
8.1711
Å
Cell c
7.2400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PrHo)3
Ce
2.00 · 14.3%
Pr
6.00 · 42.9%
Ho
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2264
eV/atom
Formation energy
0.2251
eV/atom
Corrected total energy
-64.8916
eV
Raw total energy
-64.8916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
32.2741
Total magnetisation
2.4884
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

Pr2Ho7 Ce Pr

Computed at

2023-08-09 11:49:46.407566

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: agm005994136).

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 agm005994136
data_agm005994136
_cell_length_a     8.17109
_cell_length_b     8.17109
_cell_length_c     7.24003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.31316
_cell_volume       483.38591
_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 0.70301 0.29699 0.00000 1.00000
  Ce2 Ce 0.29699 0.70301 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.74933 1.00000
  Pr2 Pr 0.00000 0.50000 0.24701 1.00000
  Pr3 Pr 0.50000 0.00000 0.24701 1.00000
  Pr4 Pr 0.00000 0.50000 0.75299 1.00000
  Pr5 Pr 0.50000 0.00000 0.75299 1.00000
  Pr6 Pr 0.00000 0.00000 0.25067 1.00000
  Ho1 Ho 0.72006 0.27994 0.50000 1.00000
  Ho2 Ho 0.29425 0.29425 0.50000 1.00000
  Ho3 Ho 0.70575 0.70575 0.50000 1.00000
  Ho4 Ho 0.27837 0.27837 0.00000 1.00000
  Ho5 Ho 0.72163 0.72163 0.00000 1.00000
  Ho6 Ho 0.27994 0.72006 0.50000 1.00000
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