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HEAS Data Platform · Materials Science Database

Pm12YEr6

Alexandria ALEX

Alex-ID: agm006114778 · Space group: R-3 (#148)

Basic Information

Formula
Pm12YEr6
Alex-ID
agm006114778
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
658.22
ų
Cell a
9.2167
Å
Cell b
9.2167
Å
Cell c
9.2167
Å
α angle
106.65
°
β angle
106.65
°
γ angle
106.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12YEr6
Pm
12.00 · 63.2%
Y
1.00 · 5.3%
Er
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2447
eV/atom
Formation energy
0.2407
eV/atom
Corrected total energy
-86.2737
eV
Raw total energy
-86.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.9323
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_35_spg148

Decomposition

Pm5Y Pm PmEr2

Computed at

2023-08-30 04:37:28.858159

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: agm006114778).

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 agm006114778
data_agm006114778
_cell_length_a     9.21670
_cell_length_b     9.21670
_cell_length_c     9.21670
_cell_angle_alpha  106.64671
_cell_angle_beta   106.64670
_cell_angle_gamma  106.64670
_cell_volume       658.21901
_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 0.48331 0.19253 0.58051 1.00000
  Pm2 Pm 0.19253 0.58051 0.48331 1.00000
  Pm3 Pm 0.58051 0.48331 0.19253 1.00000
  Pm4 Pm 0.51669 0.80747 0.41949 1.00000
  Pm5 Pm 0.80747 0.41949 0.51669 1.00000
  Pm6 Pm 0.41949 0.51669 0.80747 1.00000
  Pm7 Pm 0.27918 0.13452 0.82672 1.00000
  Pm8 Pm 0.17328 0.72082 0.86548 1.00000
  Pm9 Pm 0.86548 0.17328 0.72082 1.00000
  Pm10 Pm 0.72082 0.86548 0.17328 1.00000
  Pm11 Pm 0.82672 0.27918 0.13452 1.00000
  Pm12 Pm 0.13452 0.82672 0.27918 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.07606 0.18937 0.45563 1.00000
  Er2 Er 0.81063 0.54437 0.92394 1.00000
  Er3 Er 0.54437 0.92394 0.81063 1.00000
  Er4 Er 0.92394 0.81063 0.54437 1.00000
  Er5 Er 0.18937 0.45563 0.07606 1.00000
  Er6 Er 0.45563 0.07606 0.18937 1.00000
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