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Pm5Y3Er2

Alexandria ALEX

Alex-ID: agm005594916 · Space group: C2/c (#15)

Basic Information

Formula
Pm5Y3Er2
Alex-ID
agm005594916
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
674.32
ų
Cell a
10.0480
Å
Cell b
10.0295
Å
Cell c
11.2734
Å
α angle
129.56
°
β angle
129.60
°
γ angle
64.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Y3Er2
Pm
10.00 · 50.0%
Y
6.00 · 30.0%
Er
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
0.1851
eV/atom
Corrected total energy
-100.8336
eV
Raw total energy
-100.8336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
35.8271
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pm5Y PmY2 PmEr2

Computed at

2023-06-25 20:45:10.534707

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: agm005594916).

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 agm005594916
data_agm005594916
_cell_length_a     10.04804
_cell_length_b     10.02952
_cell_length_c     11.27339
_cell_angle_alpha  129.56048
_cell_angle_beta   129.59526
_cell_angle_gamma  64.47117
_cell_volume       674.32229
_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 0.27260 0.52260 0.04520 1.00000
  Pm2 Pm 0.72740 0.47740 0.95480 1.00000
  Pm3 Pm 0.02357 0.77357 0.54714 1.00000
  Pm4 Pm 0.51647 0.26647 0.53295 1.00000
  Pm5 Pm 0.97643 0.22643 0.45286 1.00000
  Pm6 Pm 0.48353 0.73353 0.46705 1.00000
  Pm7 Pm 0.88628 0.63528 0.75578 1.00000
  Pm8 Pm 0.11372 0.36472 0.24422 1.00000
  Pm9 Pm 0.36950 0.12050 0.75578 1.00000
  Pm10 Pm 0.63050 0.87950 0.24422 1.00000
  Y1 Y 0.22938 0.97938 0.95876 1.00000
  Y2 Y 0.77062 0.02062 0.04124 1.00000
  Y3 Y 0.71914 0.47780 0.25225 1.00000
  Y4 Y 0.28086 0.52220 0.74775 1.00000
  Y5 Y 0.03312 0.77446 0.25226 1.00000
  Y6 Y 0.96688 0.22554 0.74774 1.00000
  Er1 Er 0.77591 0.03412 0.75166 1.00000
  Er2 Er 0.22409 0.96588 0.24834 1.00000
  Er3 Er 0.47574 0.71754 0.75166 1.00000
  Er4 Er 0.52426 0.28246 0.24834 1.00000
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