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Pm12PrEr6

Alexandria ALEX

Alex-ID: agm006115833 · Space group: R-3m (#166)

Basic Information

Formula
Pm12PrEr6
Alex-ID
agm006115833
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
655.80
ų
Cell a
8.8097
Å
Cell b
8.8097
Å
Cell c
8.8097
Å
α angle
98.94
°
β angle
98.94
°
γ angle
98.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12PrEr6
Pm
12.00 · 63.2%
Pr
1.00 · 5.3%
Er
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
0.1944
eV/atom
Corrected total energy
-85.4746
eV
Raw total energy
-85.4746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.3236
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Pm Pm2Pr PmEr2

Computed at

2023-08-26 09:45:06.932027

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: agm006115833).

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 agm006115833
data_agm006115833
_cell_length_a     8.80971
_cell_length_b     8.80971
_cell_length_c     8.80971
_cell_angle_alpha  98.94420
_cell_angle_beta   98.94419
_cell_angle_gamma  98.94419
_cell_volume       655.80057
_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
  Pm1 Pm 0.75833 0.24167 0.50000 1.00000
  Pm2 Pm 0.35459 0.08196 0.35459 1.00000
  Pm3 Pm 0.35459 0.35459 0.08196 1.00000
  Pm4 Pm 0.91804 0.64541 0.64541 1.00000
  Pm5 Pm 0.64541 0.64541 0.91804 1.00000
  Pm6 Pm 0.64541 0.91804 0.64541 1.00000
  Pm7 Pm 0.50000 0.75833 0.24167 1.00000
  Pm8 Pm 0.24167 0.50000 0.75833 1.00000
  Pm9 Pm 0.24167 0.75833 0.50000 1.00000
  Pm10 Pm 0.50000 0.24167 0.75833 1.00000
  Pm11 Pm 0.75833 0.50000 0.24167 1.00000
  Pm12 Pm 0.08196 0.35459 0.35459 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.89990 0.33845 0.89990 1.00000
  Er2 Er 0.89990 0.89990 0.33845 1.00000
  Er3 Er 0.33845 0.89990 0.89990 1.00000
  Er4 Er 0.10010 0.10010 0.66155 1.00000
  Er5 Er 0.10010 0.66155 0.10010 1.00000
  Er6 Er 0.66155 0.10010 0.10010 1.00000
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