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PmY3Ho2

Alexandria ALEX

Alex-ID: agm005584151 · Space group: C2/c (#15)

Basic Information

Formula
PmY3Ho2
Alex-ID
agm005584151
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
385.40
ų
Cell a
6.6339
Å
Cell b
6.6339
Å
Cell c
8.9974
Å
α angle
81.57
°
β angle
81.57
°
γ angle
94.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY3Ho2
Pm
2.00 · 16.7%
Y
6.00 · 50.0%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
0.0675
eV/atom
Corrected total energy
-65.7834
eV
Raw total energy
-65.7833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
22.6577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_857_spg15

Decomposition

Y5Ho PmY2 PmHo8

Computed at

2023-08-25 09:15:03.661741

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: agm005584151).

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 agm005584151
data_agm005584151
_cell_length_a     6.63394
_cell_length_b     6.63394
_cell_length_c     8.99737
_cell_angle_alpha  81.57222
_cell_angle_beta   81.57223
_cell_angle_gamma  94.54612
_cell_volume       385.40214
_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 0.92336 0.07664 0.75000 1.00000
  Pm2 Pm 0.07664 0.92336 0.25000 1.00000
  Y1 Y 0.40923 0.59077 0.25000 1.00000
  Y2 Y 0.59077 0.40923 0.75000 1.00000
  Y3 Y 0.83075 0.66525 0.00301 1.00000
  Y4 Y 0.33475 0.16925 0.49699 1.00000
  Y5 Y 0.66525 0.83075 0.50301 1.00000
  Y6 Y 0.16925 0.33475 0.99699 1.00000
  Ho1 Ho 0.12795 0.62290 0.62543 1.00000
  Ho2 Ho 0.62290 0.12795 0.12543 1.00000
  Ho3 Ho 0.37710 0.87205 0.87457 1.00000
  Ho4 Ho 0.87205 0.37710 0.37457 1.00000
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