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Pm5Y4Ho

Alexandria ALEX

Alex-ID: agm003640904 · Space group: I4mm (#107)

Basic Information

Formula
Pm5Y4Ho
Alex-ID
agm003640904
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
340.86
ų
Cell a
6.0580
Å
Cell b
8.0895
Å
Cell c
8.0895
Å
α angle
81.94
°
β angle
68.01
°
γ angle
68.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Y4Ho
Pm
5.00 · 50.0%
Y
4.00 · 40.0%
Ho
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2552
eV/atom
Formation energy
0.2484
eV/atom
Corrected total energy
-51.6998
eV
Raw total energy
-51.6998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
14.8417
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pm5Y Pm3Ho5 PmY2

Computed at

2022-04-08 07:16:11.026966

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: agm003640904).

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 agm003640904
data_agm003640904
_cell_length_a     6.05799
_cell_length_b     8.08952
_cell_length_c     8.08952
_cell_angle_alpha  81.94050
_cell_angle_beta   68.01062
_cell_angle_gamma  68.01062
_cell_volume       340.85602
_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 0.76667 0.37635 0.00012 1.00000
  Pm2 Pm 0.14302 0.00012 0.62365 1.00000
  Pm3 Pm 0.76679 0.99988 0.37635 1.00000
  Pm4 Pm 0.14314 0.62365 0.99988 1.00000
  Pm5 Pm 0.68721 0.00000 0.00000 1.00000
  Y1 Y 0.44572 0.32358 0.67629 1.00000
  Y2 Y 0.76931 0.67629 0.67642 1.00000
  Y3 Y 0.12201 0.32371 0.32358 1.00000
  Y4 Y 0.44559 0.67642 0.32371 1.00000
  Ho1 Ho 0.22083 0.00000 0.00000 1.00000
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