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Pr4Ho3Er2

Alexandria ALEX

Alex-ID: agm005590708 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Ho3Er2
Alex-ID
agm005590708
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.77
ų
Cell a
3.6527
Å
Cell b
6.7112
Å
Cell c
14.5089
Å
α angle
64.39
°
β angle
90.00
°
γ angle
105.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ho3Er2
Pr
4.00 · 44.4%
Ho
3.00 · 33.3%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
0.0851
eV/atom
Corrected total energy
-41.2312
eV
Raw total energy
-41.2312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4745
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_784_spg12

Decomposition

Pr2Ho7 PrHoEr Pr

Computed at

2023-06-28 00:40:55.803228

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: agm005590708).

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 agm005590708
data_agm005590708
_cell_length_a     3.65274
_cell_length_b     6.71118
_cell_length_c     14.50886
_cell_angle_alpha  64.38938
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79157
_cell_volume       305.77495
_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 0.64782 0.29563 0.12774 1.00000
  Pr2 Pr 0.10936 0.21871 0.60814 1.00000
  Pr3 Pr 0.89064 0.78129 0.39186 1.00000
  Pr4 Pr 0.35218 0.70437 0.87226 1.00000
  Ho1 Ho 0.38043 0.76086 0.61178 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.61957 0.23914 0.38822 1.00000
  Er1 Er 0.33719 0.67439 0.20843 1.00000
  Er2 Er 0.66281 0.32561 0.79157 1.00000
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