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Pm2Y2Ho3

Alexandria ALEX

Alex-ID: agm024186137 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Y2Ho3
Alex-ID
agm024186137
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.97
ų
Cell a
6.1809
Å
Cell b
6.1809
Å
Cell c
7.9987
Å
α angle
82.50
°
β angle
97.50
°
γ angle
131.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y2Ho3
Pm
2.00 · 28.6%
Y
2.00 · 28.6%
Ho
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-36.0230
eV
Raw total energy
-36.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_208_spg12

Decomposition

Pm2Ho7 Pm3Ho5 PmY2

Computed at

2025-05-23 22:34:41

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: agm024186137).

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 agm024186137
data_agm024186137
_cell_length_a     6.18095
_cell_length_b     6.18095
_cell_length_c     7.99871
_cell_angle_alpha  82.49592
_cell_angle_beta   97.50408
_cell_angle_gamma  131.65590
_cell_volume       225.96522
_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 0.28577 0.71423 0.35820 1.00000
  Pm2 Pm 0.71423 0.28577 0.64180 1.00000
  Y1 Y 0.85740 0.14260 0.07275 1.00000
  Y2 Y 0.14260 0.85740 0.92725 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.42891 0.57109 0.78711 1.00000
  Ho3 Ho 0.57109 0.42891 0.21289 1.00000
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