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Pm6PrEr4

Alexandria ALEX

Alex-ID: agm003663837 · Space group: P-6m2 (#187)

Basic Information

Formula
Pm6PrEr4
Alex-ID
agm003663837
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
379.56
ų
Cell a
3.5737
Å
Cell b
11.0742
Å
Cell c
11.0742
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6PrEr4
Pm
6.00 · 54.5%
Pr
1.00 · 9.1%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
0.1554
eV/atom
Corrected total energy
-49.8292
eV
Raw total energy
-49.8292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9503
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

Pm Pm2Pr PmEr2

Computed at

2022-04-08 12:51:04.974127

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: agm003663837).

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 agm003663837
data_agm003663837
_cell_length_a     3.57374
_cell_length_b     11.07422
_cell_length_c     11.07422
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.55952
_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 0.00000 0.52098 0.04196 1.00000
  Pm2 Pm 0.50000 0.63432 0.81716 1.00000
  Pm3 Pm 0.00000 0.52098 0.47902 1.00000
  Pm4 Pm 0.00000 0.95804 0.47902 1.00000
  Pm5 Pm 0.50000 0.18284 0.81716 1.00000
  Pm6 Pm 0.50000 0.18284 0.36568 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.83703 0.67407 1.00000
  Er2 Er 0.50000 0.32593 0.16297 1.00000
  Er3 Er 0.50000 0.83703 0.16297 1.00000
  Er4 Er 0.00000 0.33333 0.66667 1.00000
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