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Pr3Ho4

Alexandria ALEX

Alex-ID: agm015416079 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Ho4
Alex-ID
agm015416079
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.19
ų
Cell a
20.2780
Å
Cell b
20.2780
Å
Cell c
20.2780
Å
α angle
10.34
°
β angle
10.34
°
γ angle
10.34
°

Composition

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

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
0.0381
eV/atom
Corrected total energy
-32.3991
eV
Raw total energy
-32.3991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_239_spg12

Decomposition

Pr2Ho7 Pr

Computed at

2025-04-19 01:53:52

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: agm015416079).

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 agm015416079
data_agm015416079
_cell_length_a     20.27800
_cell_length_b     20.27800
_cell_length_c     20.27800
_cell_angle_alpha  10.33822
_cell_angle_beta   10.33822
_cell_angle_gamma  10.33822
_cell_volume       233.19038
_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 0.80890 0.80890 0.80890 1.00000
  Pr3 Pr 0.19110 0.19110 0.19110 1.00000
  Ho1 Ho 0.61909 0.61909 0.61909 1.00000
  Ho2 Ho 0.90650 0.90650 0.90650 1.00000
  Ho3 Ho 0.38091 0.38091 0.38091 1.00000
  Ho4 Ho 0.09350 0.09350 0.09350 1.00000
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