Navigation

HEAS Data Platform · Materials Science Database

Pr(Ho3Er2)2

Alexandria ALEX

Alex-ID: agm003663845 · Space group: P-6m2 (#187)

Basic Information

Formula
Pr(Ho3Er2)2
Alex-ID
agm003663845
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
370.43
ų
Cell a
5.2447
Å
Cell b
9.0309
Å
Cell c
9.0309
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Ho3Er2)2
Pr
1.00 · 9.1%
Ho
6.00 · 54.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3418
eV/atom
Formation energy
0.3376
eV/atom
Corrected total energy
-46.7927
eV
Raw total energy
-46.7927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7474
Total magnetisation
0.3387
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Ho7Er2 HoEr5 PrHoEr

Computed at

2022-04-08 12:45:54.529950

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: agm003663845).

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 agm003663845
data_agm003663845
_cell_length_a     5.24470
_cell_length_b     9.03088
_cell_length_c     9.03088
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.43433
_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
  Ho1 Ho 0.00000 0.53545 0.07090 1.00000
  Ho2 Ho 0.50000 0.58433 0.79217 1.00000
  Ho3 Ho 0.00000 0.53545 0.46455 1.00000
  Ho4 Ho 0.00000 0.92910 0.46455 1.00000
  Ho5 Ho 0.50000 0.20784 0.79217 1.00000
  Ho6 Ho 0.50000 0.20784 0.41567 1.00000
  Er1 Er 0.50000 0.79616 0.59231 1.00000
  Er2 Er 0.50000 0.40769 0.20384 1.00000
  Er3 Er 0.50000 0.79616 0.20384 1.00000
  Er4 Er 0.00000 0.33333 0.66667 1.00000
Get direct link