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Pr3Ho4

Alexandria ALEX

Alex-ID: agm008797571 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ho4
Alex-ID
agm008797571
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.95
ų
Cell a
8.0683
Å
Cell b
8.0683
Å
Cell c
8.8208
Å
α angle
68.57
°
β angle
111.43
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho4
Pr
3.00 · 42.9%
Ho
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-32.5012
eV
Raw total energy
-32.5012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_26_spg2

Decomposition

Pr2Ho7 Pr

Computed at

2025-05-27 08:43:09

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: agm008797571).

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 agm008797571
data_agm008797571
_cell_length_a     8.06829
_cell_length_b     8.06829
_cell_length_c     8.82084
_cell_angle_alpha  68.57013
_cell_angle_beta   111.42987
_cell_angle_gamma  154.16946
_cell_volume       231.94916
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.71655 0.28345 0.14851 1.00000
  Pr3 Pr 0.28345 0.71655 0.85149 1.00000
  Ho1 Ho 0.56892 0.43108 0.70807 1.00000
  Ho2 Ho 0.43108 0.56892 0.29193 1.00000
  Ho3 Ho 0.85787 0.14213 0.56916 1.00000
  Ho4 Ho 0.14213 0.85787 0.43084 1.00000
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