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Pm(Y4Ho3)2

Alexandria ALEX

Alex-ID: agm066432012 · Space group: R-3 (#148)

Basic Information

Formula
Pm(Y4Ho3)2
Alex-ID
agm066432012
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
477.81
ų
Cell a
14.8246
Å
Cell b
14.8246
Å
Cell c
14.8246
Å
α angle
24.11
°
β angle
24.11
°
γ angle
24.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Y4Ho3)2
Pm
1.00 · 6.7%
Y
8.00 · 53.3%
Ho
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-83.8106
eV
Raw total energy
-83.8106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9140
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB6C8_111_spg148

Decomposition

Y5Ho PmY2 PmHo8

Computed at

2025-03-02 06:09:10

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: agm066432012).

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 agm066432012
data_agm066432012
_cell_length_a     14.82463
_cell_length_b     14.82463
_cell_length_c     14.82463
_cell_angle_alpha  24.11159
_cell_angle_beta   24.11159
_cell_angle_gamma  24.11159
_cell_volume       477.81237
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.13339 0.80017 0.46672 1.00000
  Y2 Y 0.53328 0.86661 0.19983 1.00000
  Y3 Y 0.19983 0.53328 0.86661 1.00000
  Y4 Y 0.33333 0.33333 0.33333 1.00000
  Y5 Y 0.66667 0.66667 0.66667 1.00000
  Y6 Y 0.80017 0.46672 0.13339 1.00000
  Y7 Y 0.46672 0.13339 0.80017 1.00000
  Y8 Y 0.86661 0.19983 0.53328 1.00000
  Ho1 Ho 0.26578 0.93284 0.60010 1.00000
  Ho2 Ho 0.39990 0.73422 0.06716 1.00000
  Ho3 Ho 0.06716 0.39990 0.73422 1.00000
  Ho4 Ho 0.93284 0.60010 0.26578 1.00000
  Ho5 Ho 0.60010 0.26578 0.93284 1.00000
  Ho6 Ho 0.73422 0.06716 0.39990 1.00000
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