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Pm7Ho12Pb

Alexandria ALEX

Alex-ID: agm005809464 · Space group: P-1 (#2)

Basic Information

Formula
Pm7Ho12Pb
Alex-ID
agm005809464
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
645.28
ų
Cell a
8.8839
Å
Cell b
6.5922
Å
Cell c
12.4602
Å
α angle
68.08
°
β angle
79.28
°
γ angle
98.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Ho12Pb
Pm
7.00 · 35.0%
Ho
12.00 · 60.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-91.2227
eV
Raw total energy
-91.2227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_154_spg2

Decomposition

Pm3Ho5 Pm2Ho7 Pm3Ho2Pb3

Computed at

2023-07-16 09:12:10.189969

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: agm005809464).

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 agm005809464
data_agm005809464
_cell_length_a     8.88392
_cell_length_b     6.59221
_cell_length_c     12.46024
_cell_angle_alpha  68.07928
_cell_angle_beta   79.28041
_cell_angle_gamma  98.72799
_cell_volume       645.27818
_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 0.98194 0.85654 0.76928 1.00000
  Pm2 Pm 0.37121 0.07629 0.07952 1.00000
  Pm3 Pm 0.25196 0.82489 0.38893 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.74804 0.17511 0.61107 1.00000
  Pm6 Pm 0.62879 0.92371 0.92048 1.00000
  Pm7 Pm 0.01806 0.14346 0.23072 1.00000
  Ho1 Ho 0.04697 0.41317 0.71423 1.00000
  Ho2 Ho 0.77583 0.43831 0.05412 1.00000
  Ho3 Ho 0.62721 0.14871 0.36264 1.00000
  Ho4 Ho 0.85641 0.76622 0.51855 1.00000
  Ho5 Ho 0.33008 0.14423 0.80297 1.00000
  Ho6 Ho 0.61407 0.52650 0.80260 1.00000
  Ho7 Ho 0.38593 0.47350 0.19740 1.00000
  Ho8 Ho 0.66992 0.85577 0.19703 1.00000
  Ho9 Ho 0.14359 0.23378 0.48145 1.00000
  Ho10 Ho 0.37279 0.85129 0.63736 1.00000
  Ho11 Ho 0.22417 0.56169 0.94588 1.00000
  Ho12 Ho 0.95303 0.58683 0.28577 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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