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Ce(PrTm2)6

Alexandria ALEX

Alex-ID: agm006115779 · Space group: R-3m (#166)

Basic Information

Formula
Ce(PrTm2)6
Alex-ID
agm006115779
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
632.27
ų
Cell a
8.7018
Å
Cell b
8.7018
Å
Cell c
8.7018
Å
α angle
98.90
°
β angle
98.90
°
γ angle
98.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PrTm2)6
Ce
1.00 · 5.3%
Pr
6.00 · 31.6%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2262
eV/atom
Formation energy
0.2243
eV/atom
Corrected total energy
-84.0334
eV
Raw total energy
-84.0334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.0991
Total magnetisation
0.3183
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

PrTm2 Ce

Computed at

2023-08-25 15:40:06.247964

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: agm006115779).

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 agm006115779
data_agm006115779
_cell_length_a     8.70183
_cell_length_b     8.70183
_cell_length_c     8.70183
_cell_angle_alpha  98.90250
_cell_angle_beta   98.90250
_cell_angle_gamma  98.90251
_cell_volume       632.26757
_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
  Pr1 Pr 0.90009 0.34252 0.90009 1.00000
  Pr2 Pr 0.90009 0.90009 0.34252 1.00000
  Pr3 Pr 0.34252 0.90009 0.90009 1.00000
  Pr4 Pr 0.09991 0.09991 0.65748 1.00000
  Pr5 Pr 0.09991 0.65748 0.09991 1.00000
  Pr6 Pr 0.65748 0.09991 0.09991 1.00000
  Tm1 Tm 0.75424 0.24576 0.50000 1.00000
  Tm2 Tm 0.35290 0.07900 0.35290 1.00000
  Tm3 Tm 0.35290 0.35290 0.07900 1.00000
  Tm4 Tm 0.92100 0.64710 0.64710 1.00000
  Tm5 Tm 0.64710 0.64710 0.92100 1.00000
  Tm6 Tm 0.64710 0.92100 0.64710 1.00000
  Tm7 Tm 0.50000 0.75424 0.24576 1.00000
  Tm8 Tm 0.24576 0.50000 0.75424 1.00000
  Tm9 Tm 0.24576 0.75424 0.50000 1.00000
  Tm10 Tm 0.50000 0.24576 0.75424 1.00000
  Tm11 Tm 0.75424 0.50000 0.24576 1.00000
  Tm12 Tm 0.07900 0.35290 0.35290 1.00000
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