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Pm7Y4Ho

Alexandria ALEX

Alex-ID: agm003665545 · Space group: C2/m (#12)

Basic Information

Formula
Pm7Y4Ho
Alex-ID
agm003665545
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.23
ų
Cell a
6.0311
Å
Cell b
11.7046
Å
Cell c
6.7547
Å
α angle
83.99
°
β angle
63.48
°
γ angle
75.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Y4Ho
Pm
7.00 · 58.3%
Y
4.00 · 33.3%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2605
eV/atom
Formation energy
0.2547
eV/atom
Corrected total energy
-60.6288
eV
Raw total energy
-60.6288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
18.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pm5Y Pm3Ho5 PmY2

Computed at

2022-04-28 05:15:13.865745

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: agm003665545).

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 agm003665545
data_agm003665545
_cell_length_a     6.03111
_cell_length_b     11.70458
_cell_length_c     6.75465
_cell_angle_alpha  83.98719
_cell_angle_beta   63.48443
_cell_angle_gamma  75.07000
_cell_volume       412.23340
_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 0.78924 0.92213 0.49939 1.00000
  Pm2 Pm 0.21076 0.07787 0.50061 1.00000
  Pm3 Pm 0.06282 0.68234 0.19202 1.00000
  Pm4 Pm 0.93718 0.31766 0.80798 1.00000
  Pm5 Pm 0.36950 0.50040 0.76059 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.63050 0.49960 0.23941 1.00000
  Y1 Y 0.64239 0.22359 0.49163 1.00000
  Y2 Y 0.35761 0.77641 0.50837 1.00000
  Y3 Y 0.75935 0.67854 0.80276 1.00000
  Y4 Y 0.24065 0.32146 0.19724 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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