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Pr3HoEr4

Alexandria ALEX

Alex-ID: agm017331589 · Space group: C2/m (#12)

Basic Information

Formula
Pr3HoEr4
Alex-ID
agm017331589
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.51
ų
Cell a
12.0901
Å
Cell b
12.0901
Å
Cell c
6.2259
Å
α angle
75.07
°
β angle
104.93
°
γ angle
162.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HoEr4
Pr
3.00 · 37.5%
Ho
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-37.1733
eV
Raw total energy
-37.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.9928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_215_spg10

Decomposition

HoEr5 PrHoEr Pr

Computed at

2025-01-21 19:18:08

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: agm017331589).

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 agm017331589
data_agm017331589
_cell_length_a     12.09006
_cell_length_b     12.09006
_cell_length_c     6.22592
_cell_angle_alpha  75.07424
_cell_angle_beta   104.92576
_cell_angle_gamma  162.82123
_cell_volume       259.50506
_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 0.25041 0.74959 0.25052 1.00000
  Pr3 Pr 0.74959 0.25041 0.74948 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.62438 0.37562 0.28918 1.00000
  Er2 Er 0.37562 0.62438 0.71082 1.00000
  Er3 Er 0.87607 0.12393 0.21314 1.00000
  Er4 Er 0.12393 0.87607 0.78686 1.00000
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