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Pm12YHo7

Alexandria ALEX

Alex-ID: agm005776166 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm12YHo7
Alex-ID
agm005776166
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
688.10
ų
Cell a
6.1950
Å
Cell b
11.5118
Å
Cell c
11.5118
Å
α angle
116.85
°
β angle
100.33
°
γ angle
100.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12YHo7
Pm
12.00 · 60.0%
Y
1.00 · 5.0%
Ho
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2521
eV/atom
Formation energy
0.2482
eV/atom
Corrected total energy
-90.5554
eV
Raw total energy
-90.5554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
28.2046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

Pm14YHo Pm5Y Pm3Ho5

Computed at

2023-07-16 15:19:47.203995

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: agm005776166).

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 agm005776166
data_agm005776166
_cell_length_a     6.19501
_cell_length_b     11.51177
_cell_length_c     11.51177
_cell_angle_alpha  116.85494
_cell_angle_beta   100.33376
_cell_angle_gamma  100.33377
_cell_volume       688.10109
_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 0.08667 0.58679 0.17413 1.00000
  Pm2 Pm 0.08746 0.17413 0.58734 1.00000
  Pm3 Pm 0.58794 0.64694 0.00036 1.00000
  Pm4 Pm 0.41243 0.00036 0.35342 1.00000
  Pm5 Pm 0.50012 0.41266 0.58679 1.00000
  Pm6 Pm 0.05900 0.64658 0.64694 1.00000
  Pm7 Pm 0.94100 0.35342 0.35306 1.00000
  Pm8 Pm 0.49988 0.58734 0.41321 1.00000
  Pm9 Pm 0.58757 0.99964 0.64658 1.00000
  Pm10 Pm 0.41206 0.35306 0.99964 1.00000
  Pm11 Pm 0.91254 0.82587 0.41266 1.00000
  Pm12 Pm 0.91333 0.41321 0.82587 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.12738 0.75528 0.00041 1.00000
  Ho2 Ho 0.87303 0.00041 0.24513 1.00000
  Ho3 Ho 0.62790 0.75487 0.75528 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.37210 0.24513 0.24472 1.00000
  Ho6 Ho 0.12697 0.99959 0.75487 1.00000
  Ho7 Ho 0.87262 0.24472 0.99959 1.00000
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