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Pm(YEr3)2

Alexandria ALEX

Alex-ID: agm005602815 · Space group: Fmmm (#69)

Basic Information

Formula
Pm(YEr3)2
Alex-ID
agm005602815
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
281.81
ų
Cell a
4.9977
Å
Cell b
7.9106
Å
Cell c
7.9176
Å
α angle
84.25
°
β angle
71.60
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(YEr3)2
Pm
1.00 · 11.1%
Y
2.00 · 22.2%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-44.8359
eV
Raw total energy
-44.8359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

Pm2Er7 PmY2 YEr5

Computed at

2023-07-10 14:35:20.641644

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: agm005602815).

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 agm005602815
data_agm005602815
_cell_length_a     4.99766
_cell_length_b     7.91059
_cell_length_c     7.91756
_cell_angle_alpha  84.24952
_cell_angle_beta   71.60276
_cell_angle_gamma  71.58595
_cell_volume       281.81040
_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 0.50000 0.50000 1.00000
  Y1 Y 0.33324 0.49999 0.83354 1.00000
  Y2 Y 0.66676 0.50001 0.16646 1.00000
  Er1 Er 0.66518 0.83619 0.83344 1.00000
  Er2 Er 0.33482 0.16381 0.16656 1.00000
  Er3 Er 0.99872 0.83609 0.16647 1.00000
  Er4 Er 0.33193 0.83612 0.50004 1.00000
  Er5 Er 0.00128 0.16391 0.83353 1.00000
  Er6 Er 0.66807 0.16388 0.49996 1.00000
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