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Pm5Y5Er2

Alexandria ALEX

Alex-ID: agm005644591 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Y5Er2
Alex-ID
agm005644591
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.86
ų
Cell a
6.0640
Å
Cell b
6.0645
Å
Cell c
14.4935
Å
α angle
102.01
°
β angle
86.96
°
γ angle
129.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Y5Er2
Pm
5.00 · 41.7%
Y
5.00 · 41.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
0.1613
eV/atom
Corrected total energy
-63.2584
eV
Raw total energy
-63.2584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
17.6951
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

Pm5Y PmY2 PmEr2

Computed at

2023-06-20 17:35:08.341725

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: agm005644591).

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 agm005644591
data_agm005644591
_cell_length_a     6.06402
_cell_length_b     6.06455
_cell_length_c     14.49354
_cell_angle_alpha  102.00638
_cell_angle_beta   86.95956
_cell_angle_gamma  129.02958
_cell_volume       402.85684
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.72431 0.35396 0.07831 1.00000
  Pm3 Pm 0.83766 0.49256 0.33009 1.00000
  Pm4 Pm 0.16234 0.50744 0.66991 1.00000
  Pm5 Pm 0.27569 0.64604 0.92169 1.00000
  Y1 Y 0.17211 0.26020 0.43226 1.00000
  Y2 Y 0.54020 0.26241 0.80255 1.00000
  Y3 Y 0.45980 0.73759 0.19745 1.00000
  Y4 Y 0.82789 0.73980 0.56774 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.84247 0.94683 0.78918 1.00000
  Er2 Er 0.15753 0.05317 0.21082 1.00000
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