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Pm3HoCu8

Alexandria ALEX

Alex-ID: agm003585802 · Space group: R3m (#160)

Basic Information

Formula
Pm3HoCu8
Alex-ID
agm003585802
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
213.44
ų
Cell a
5.3253
Å
Cell b
5.3253
Å
Cell c
9.2185
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3HoCu8
Pm
3.00 · 25.0%
Ho
1.00 · 8.3%
Cu
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.0809
eV/atom
Corrected total energy
-53.0807
eV
Raw total energy
-53.0807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

PmCu2 HoCu2

Computed at

2022-04-03 11:12:11.343085

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: agm003585802).

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 agm003585802
data_agm003585802
_cell_length_a     5.32533
_cell_length_b     5.32533
_cell_length_c     9.21849
_cell_angle_alpha  73.21152
_cell_angle_beta   73.21152
_cell_angle_gamma  60.00000
_cell_volume       213.44004
_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 0.38387 0.38387 0.84840 1.00000
  Pm2 Pm 0.99125 0.99125 0.02626 1.00000
  Pm3 Pm 0.50825 0.50825 0.47524 1.00000
  Ho1 Ho 0.86620 0.86620 0.40141 1.00000
  Cu1 Cu 0.94714 0.43203 0.18880 1.00000
  Cu2 Cu 0.43074 0.94166 0.68595 1.00000
  Cu3 Cu 0.43203 0.43203 0.18880 1.00000
  Cu4 Cu 0.94166 0.94166 0.68595 1.00000
  Cu5 Cu 0.18762 0.18762 0.43713 1.00000
  Cu6 Cu 0.68756 0.68756 0.93731 1.00000
  Cu7 Cu 0.43203 0.94714 0.18880 1.00000
  Cu8 Cu 0.94166 0.43074 0.68595 1.00000
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