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Pm12YEr7

Alexandria ALEX

Alex-ID: agm005776010 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm12YEr7
Alex-ID
agm005776010
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
685.72
ų
Cell a
6.1829
Å
Cell b
11.5027
Å
Cell c
11.5027
Å
α angle
116.86
°
β angle
100.32
°
γ angle
100.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12YEr7
Pm
12.00 · 60.0%
Y
1.00 · 5.0%
Er
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
0.2493
eV/atom
Corrected total energy
-90.4249
eV
Raw total energy
-90.4249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
28.6109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

Pm5Y Pm PmEr2

Computed at

2023-07-16 17:45:57.962239

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: agm005776010).

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 agm005776010
data_agm005776010
_cell_length_a     6.18290
_cell_length_b     11.50265
_cell_length_c     11.50265
_cell_angle_alpha  116.86215
_cell_angle_beta   100.32160
_cell_angle_gamma  100.32160
_cell_volume       685.72161
_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 0.08676 0.58648 0.17388 1.00000
  Pm2 Pm 0.08712 0.17388 0.58740 1.00000
  Pm3 Pm 0.58786 0.64757 0.00073 1.00000
  Pm4 Pm 0.41287 0.00073 0.35315 1.00000
  Pm5 Pm 0.49972 0.41260 0.58648 1.00000
  Pm6 Pm 0.05972 0.64685 0.64757 1.00000
  Pm7 Pm 0.94028 0.35315 0.35243 1.00000
  Pm8 Pm 0.50028 0.58740 0.41352 1.00000
  Pm9 Pm 0.58713 0.99927 0.64685 1.00000
  Pm10 Pm 0.41214 0.35243 0.99927 1.00000
  Pm11 Pm 0.91288 0.82612 0.41260 1.00000
  Pm12 Pm 0.91324 0.41352 0.82612 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.12737 0.75599 0.00086 1.00000
  Er2 Er 0.87349 0.00086 0.24486 1.00000
  Er3 Er 0.62863 0.75514 0.75599 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.37137 0.24486 0.24401 1.00000
  Er6 Er 0.12651 0.99914 0.75514 1.00000
  Er7 Er 0.87263 0.24401 0.99914 1.00000
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