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Pr4HoEr

Alexandria ALEX

Alex-ID: agm003738121 · Space group: C2/m (#12)

Basic Information

Formula
Pr4HoEr
Alex-ID
agm003738121
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.80
ų
Cell a
6.0362
Å
Cell b
6.4004
Å
Cell c
7.0186
Å
α angle
92.16
°
β angle
64.53
°
γ angle
61.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4HoEr
Pr
4.00 · 66.7%
Ho
1.00 · 16.7%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
0.1106
eV/atom
Corrected total energy
-27.6133
eV
Raw total energy
-27.6133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.5521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1187_spg166

Decomposition

PrHoEr Pr

Computed at

2022-04-18 21:32:32.788742

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: agm003738121).

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 agm003738121
data_agm003738121
_cell_length_a     6.03617
_cell_length_b     6.40044
_cell_length_c     7.01856
_cell_angle_alpha  92.15983
_cell_angle_beta   64.53151
_cell_angle_gamma  61.86546
_cell_volume       205.79820
_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 0.65192 0.68368 0.01249 1.00000
  Pr2 Pr 0.34808 0.31632 0.98751 1.00000
  Pr3 Pr 0.15080 0.18080 0.51761 1.00000
  Pr4 Pr 0.84920 0.81920 0.48239 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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