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Ce(Pm2Er)6

Alexandria ALEX

Alex-ID: agm006118530 · Space group: R-3 (#148)

Basic Information

Formula
Ce(Pm2Er)6
Alex-ID
agm006118530
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
627.55
ų
Cell a
9.5315
Å
Cell b
9.5315
Å
Cell c
9.5315
Å
α angle
110.95
°
β angle
110.95
°
γ angle
110.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pm2Er)6
Ce
1.00 · 5.3%
Pm
12.00 · 63.2%
Er
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-89.7576
eV
Raw total energy
-89.7576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8173
Total magnetisation
1.2401
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

PmEr2 Ce Pm

Computed at

2023-08-25 18:04:18.600420

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: agm006118530).

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 agm006118530
data_agm006118530
_cell_length_a     9.53148
_cell_length_b     9.53148
_cell_length_c     9.53149
_cell_angle_alpha  110.94641
_cell_angle_beta   110.94641
_cell_angle_gamma  110.94641
_cell_volume       627.55296
_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 0.37219 0.05727 0.57982 1.00000
  Pm2 Pm 0.05727 0.57982 0.37219 1.00000
  Pm3 Pm 0.57982 0.37219 0.05727 1.00000
  Pm4 Pm 0.62781 0.94273 0.42018 1.00000
  Pm5 Pm 0.94273 0.42018 0.62781 1.00000
  Pm6 Pm 0.42018 0.62781 0.94273 1.00000
  Pm7 Pm 0.10457 0.15696 0.73908 1.00000
  Pm8 Pm 0.26092 0.89543 0.84304 1.00000
  Pm9 Pm 0.84304 0.26092 0.89543 1.00000
  Pm10 Pm 0.89543 0.84304 0.26092 1.00000
  Pm11 Pm 0.73908 0.10457 0.15696 1.00000
  Pm12 Pm 0.15696 0.73908 0.10457 1.00000
  Er1 Er 0.21274 0.31625 0.47093 1.00000
  Er2 Er 0.68375 0.52907 0.78726 1.00000
  Er3 Er 0.52907 0.78726 0.68375 1.00000
  Er4 Er 0.78726 0.68375 0.52907 1.00000
  Er5 Er 0.31625 0.47093 0.21274 1.00000
  Er6 Er 0.47093 0.21274 0.31625 1.00000
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