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PmHo7

Alexandria ALEX

Alex-ID: agm068898290 · Space group: P-6m2 (#187)

Basic Information

Formula
PmHo7
Alex-ID
agm068898290
Elements
2
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
253.83
ų
Cell a
7.2066
Å
Cell b
7.2066
Å
Cell c
5.6434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo7
Pm
1.00 · 12.5%
Ho
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-36.7199
eV
Raw total energy
-36.7199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.7052
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

AB7_5_spg65

Decomposition

PmHo8 Pm2Ho7

Computed at

2025-07-01 08:15:02

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: agm068898290).

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 agm068898290
data_agm068898290
_cell_length_a     7.20665
_cell_length_b     7.20665
_cell_length_c     5.64336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       253.82520
_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 0.66667 0.33333 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.16735 0.83265 0.00000 1.00000
  Ho3 Ho 0.66529 0.83265 0.00000 1.00000
  Ho4 Ho 0.16735 0.33471 0.00000 1.00000
  Ho5 Ho 0.49988 0.50012 0.50000 1.00000
  Ho6 Ho 0.00024 0.50012 0.50000 1.00000
  Ho7 Ho 0.49988 0.99976 0.50000 1.00000
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