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Pm7PrHo4

Alexandria ALEX

Alex-ID: agm003670232 · Space group: C2/m (#12)

Basic Information

Formula
Pm7PrHo4
Alex-ID
agm003670232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.19
ų
Cell a
6.0250
Å
Cell b
11.6551
Å
Cell c
6.7689
Å
α angle
83.09
°
β angle
63.57
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7PrHo4
Pm
7.00 · 58.3%
Pr
1.00 · 8.3%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2511
eV/atom
Formation energy
0.2476
eV/atom
Corrected total energy
-53.3807
eV
Raw total energy
-53.3807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
17.5866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pm3Ho5 Pm Pm2Pr

Computed at

2022-04-27 18:25:42.975610

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: agm003670232).

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 agm003670232
data_agm003670232
_cell_length_a     6.02498
_cell_length_b     11.65511
_cell_length_c     6.76895
_cell_angle_alpha  83.09459
_cell_angle_beta   63.57373
_cell_angle_gamma  75.02073
_cell_volume       411.18805
_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 0.79025 0.91967 0.49983 1.00000
  Pm2 Pm 0.20975 0.08033 0.50017 1.00000
  Pm3 Pm 0.05958 0.67127 0.20957 1.00000
  Pm4 Pm 0.94042 0.32873 0.79043 1.00000
  Pm5 Pm 0.36961 0.50272 0.75806 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.63039 0.49728 0.24194 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.63641 0.22488 0.50229 1.00000
  Ho2 Ho 0.36359 0.77512 0.49771 1.00000
  Ho3 Ho 0.75042 0.68234 0.81681 1.00000
  Ho4 Ho 0.24958 0.31766 0.18319 1.00000
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