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Pm12Er6Al

Alexandria ALEX

Alex-ID: agm003693545 · Space group: R-3 (#148)

Basic Information

Formula
Pm12Er6Al
Alex-ID
agm003693545
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
623.48
ų
Cell a
8.5451
Å
Cell b
8.5451
Å
Cell c
8.5451
Å
α angle
88.71
°
β angle
88.71
°
γ angle
88.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Er6Al
Pm
12.00 · 63.2%
Er
6.00 · 31.6%
Al
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.0830
eV/atom
Corrected total energy
-86.5535
eV
Raw total energy
-86.5535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.1266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

PmEr2 Er2Al Pm

Computed at

2022-04-11 17:33:37.636854

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: agm003693545).

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 agm003693545
data_agm003693545
_cell_length_a     8.54510
_cell_length_b     8.54510
_cell_length_c     8.54510
_cell_angle_alpha  88.70693
_cell_angle_beta   88.70693
_cell_angle_gamma  88.70693
_cell_volume       623.48217
_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 0.78647 0.53722 0.43388 1.00000
  Pm2 Pm 0.43388 0.78647 0.53722 1.00000
  Pm3 Pm 0.53722 0.43388 0.78647 1.00000
  Pm4 Pm 0.21353 0.46278 0.56612 1.00000
  Pm5 Pm 0.56612 0.21353 0.46278 1.00000
  Pm6 Pm 0.46278 0.56612 0.21353 1.00000
  Pm7 Pm 0.01775 0.17485 0.36239 1.00000
  Pm8 Pm 0.82515 0.63761 0.98225 1.00000
  Pm9 Pm 0.63761 0.98225 0.82515 1.00000
  Pm10 Pm 0.98225 0.82515 0.63761 1.00000
  Pm11 Pm 0.17485 0.36239 0.01775 1.00000
  Pm12 Pm 0.36239 0.01775 0.17485 1.00000
  Er1 Er 0.74436 0.90019 0.27811 1.00000
  Er2 Er 0.72189 0.25564 0.09981 1.00000
  Er3 Er 0.09981 0.72189 0.25564 1.00000
  Er4 Er 0.25564 0.09981 0.72189 1.00000
  Er5 Er 0.27811 0.74436 0.90019 1.00000
  Er6 Er 0.90019 0.27811 0.74436 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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