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Pm(Y3Er)2

Alexandria ALEX

Alex-ID: agm033139236 · Space group: C2/m (#12)

Basic Information

Formula
Pm(Y3Er)2
Alex-ID
agm033139236
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.03
ų
Cell a
9.5210
Å
Cell b
9.5210
Å
Cell c
9.5494
Å
α angle
64.69
°
β angle
115.31
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Y3Er)2
Pm
1.00 · 11.1%
Y
6.00 · 66.7%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.0035
eV/atom
Corrected total energy
-52.6866
eV
Raw total energy
-52.6866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_97_spg71

Decomposition

PmY2 YEr5 Y5Er

Computed at

2025-01-03 21:05:28

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: agm033139236).

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 agm033139236
data_agm033139236
_cell_length_a     9.52104
_cell_length_b     9.52104
_cell_length_c     9.54938
_cell_angle_alpha  64.68885
_cell_angle_beta   115.31115
_cell_angle_gamma  158.22994
_cell_volume       289.03135
_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 0.00000 0.50000 1.00000
  Y1 Y 0.33283 0.66717 0.50119 1.00000
  Y2 Y 0.66717 0.33283 0.49881 1.00000
  Y3 Y 0.81378 0.18622 0.16518 1.00000
  Y4 Y 0.18622 0.81378 0.83482 1.00000
  Y5 Y 0.51909 0.48091 0.83626 1.00000
  Y6 Y 0.48091 0.51909 0.16374 1.00000
  Er1 Er 0.85184 0.14816 0.83431 1.00000
  Er2 Er 0.14816 0.85184 0.16569 1.00000
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