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Ce(PmHo2)6

Alexandria ALEX

Alex-ID: agm006116020 · Space group: R-3m (#166)

Basic Information

Formula
Ce(PmHo2)6
Alex-ID
agm006116020
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
632.87
ų
Cell a
8.7079
Å
Cell b
8.7079
Å
Cell c
8.7079
Å
α angle
99.01
°
β angle
99.01
°
γ angle
99.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PmHo2)6
Ce
1.00 · 5.3%
Pm
6.00 · 31.6%
Ho
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
0.2155
eV/atom
Corrected total energy
-85.2847
eV
Raw total energy
-85.2847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.7646
Total magnetisation
0.5556
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Pm3Ho5 Pm2Ho7 Ce

Computed at

2023-08-25 15:54:58.577714

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: agm006116020).

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 agm006116020
data_agm006116020
_cell_length_a     8.70788
_cell_length_b     8.70788
_cell_length_c     8.70788
_cell_angle_alpha  99.01428
_cell_angle_beta   99.01428
_cell_angle_gamma  99.01428
_cell_volume       632.87132
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.90097 0.34155 0.90097 1.00000
  Pm2 Pm 0.90097 0.90097 0.34155 1.00000
  Pm3 Pm 0.34155 0.90097 0.90097 1.00000
  Pm4 Pm 0.09903 0.09903 0.65845 1.00000
  Pm5 Pm 0.09903 0.65845 0.09903 1.00000
  Pm6 Pm 0.65845 0.09903 0.09903 1.00000
  Ho1 Ho 0.75626 0.24374 0.50000 1.00000
  Ho2 Ho 0.35285 0.07969 0.35285 1.00000
  Ho3 Ho 0.35285 0.35285 0.07969 1.00000
  Ho4 Ho 0.92031 0.64715 0.64715 1.00000
  Ho5 Ho 0.64715 0.64715 0.92031 1.00000
  Ho6 Ho 0.64715 0.92031 0.64715 1.00000
  Ho7 Ho 0.50000 0.75626 0.24374 1.00000
  Ho8 Ho 0.24374 0.50000 0.75626 1.00000
  Ho9 Ho 0.24374 0.75626 0.50000 1.00000
  Ho10 Ho 0.50000 0.24374 0.75626 1.00000
  Ho11 Ho 0.75626 0.50000 0.24374 1.00000
  Ho12 Ho 0.07969 0.35285 0.35285 1.00000
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