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Pm2(YHo)5

Alexandria ALEX

Alex-ID: agm003373658 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(YHo)5
Alex-ID
agm003373658
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.31
ų
Cell a
5.0424
Å
Cell b
7.9719
Å
Cell c
11.2663
Å
α angle
115.09
°
β angle
90.00
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(YHo)5
Pm
2.00 · 16.7%
Y
5.00 · 41.7%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-64.4540
eV
Raw total energy
-64.4540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.5516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Y5Ho PmY2 PmHo8

Computed at

2022-02-08 22:17:15.111949

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: agm003373658).

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 agm003373658
data_agm003373658
_cell_length_a     5.04238
_cell_length_b     7.97193
_cell_length_c     11.26625
_cell_angle_alpha  115.09281
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43679
_cell_volume       384.31286
_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 0.08292 0.16584 0.75054 1.00000
  Pm2 Pm 0.91708 0.83416 0.24946 1.00000
  Y1 Y 0.16616 0.33233 0.49948 1.00000
  Y2 Y 0.75095 0.50189 0.75143 1.00000
  Y3 Y 0.24905 0.49811 0.24857 1.00000
  Y4 Y 0.83384 0.66767 0.50052 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.66695 0.33390 0.00039 1.00000
  Ho3 Ho 0.58339 0.16678 0.24979 1.00000
  Ho4 Ho 0.41661 0.83322 0.75021 1.00000
  Ho5 Ho 0.33305 0.66610 0.99961 1.00000
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