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Pm2Y5Ho3

Alexandria ALEX

Alex-ID: agm005595232 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Y5Ho3
Alex-ID
agm005595232
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
663.13
ų
Cell a
9.3483
Å
Cell b
9.3694
Å
Cell c
11.1471
Å
α angle
124.49
°
β angle
124.44
°
γ angle
69.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y5Ho3
Pm
4.00 · 20.0%
Y
10.00 · 50.0%
Ho
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
0.1866
eV/atom
Corrected total energy
-107.3713
eV
Raw total energy
-107.3713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
37.0172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Y5Ho PmY2 PmHo8

Computed at

2023-06-25 20:48:46.683825

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: agm005595232).

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 agm005595232
data_agm005595232
_cell_length_a     9.34829
_cell_length_b     9.36943
_cell_length_c     11.14707
_cell_angle_alpha  124.48628
_cell_angle_beta   124.44329
_cell_angle_gamma  69.63169
_cell_volume       663.12643
_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 0.77816 0.01765 0.75135 1.00000
  Pm2 Pm 0.22184 0.98235 0.24865 1.00000
  Pm3 Pm 0.47318 0.73369 0.75135 1.00000
  Pm4 Pm 0.52682 0.26631 0.24865 1.00000
  Y1 Y 0.27780 0.52780 0.05561 1.00000
  Y2 Y 0.72220 0.47220 0.94439 1.00000
  Y3 Y 0.01987 0.76987 0.53973 1.00000
  Y4 Y 0.52390 0.27390 0.54779 1.00000
  Y5 Y 0.98013 0.23013 0.46027 1.00000
  Y6 Y 0.47610 0.72610 0.45221 1.00000
  Y7 Y 0.87422 0.62038 0.76449 1.00000
  Y8 Y 0.12578 0.37962 0.23551 1.00000
  Y9 Y 0.39027 0.14411 0.76449 1.00000
  Y10 Y 0.60973 0.85589 0.23551 1.00000
  Ho1 Ho 0.22453 0.97453 0.94906 1.00000
  Ho2 Ho 0.77547 0.02547 0.05094 1.00000
  Ho3 Ho 0.72695 0.46567 0.24209 1.00000
  Ho4 Ho 0.27305 0.53433 0.75791 1.00000
  Ho5 Ho 0.01513 0.77642 0.24209 1.00000
  Ho6 Ho 0.98487 0.22358 0.75791 1.00000
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