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Pr5(Ho6Er)2

Alexandria ALEX

Alex-ID: agm005664022 · Space group: P-1 (#2)

Basic Information

Formula
Pr5(Ho6Er)2
Alex-ID
agm005664022
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
612.29
ų
Cell a
6.1837
Å
Cell b
10.7172
Å
Cell c
12.8671
Å
α angle
133.81
°
β angle
94.68
°
γ angle
84.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(Ho6Er)2
Pr
5.00 · 26.3%
Ho
12.00 · 63.2%
Er
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-87.5244
eV
Raw total energy
-87.5244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

Pr2Ho7 PrHoEr Pr

Computed at

2023-06-26 05:31:27.231746

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: agm005664022).

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 agm005664022
data_agm005664022
_cell_length_a     6.18369
_cell_length_b     10.71724
_cell_length_c     12.86709
_cell_angle_alpha  133.81240
_cell_angle_beta   94.68218
_cell_angle_gamma  84.40297
_cell_volume       612.28641
_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 0.26335 0.47412 0.55318 1.00000
  Pr2 Pr 0.15842 0.68534 0.13127 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.84158 0.31466 0.86873 1.00000
  Pr5 Pr 0.73665 0.52588 0.44682 1.00000
  Ho1 Ho 0.94541 0.10430 0.28691 1.00000
  Ho2 Ho 0.10435 0.79171 0.92184 1.00000
  Ho3 Ho 0.63049 0.73996 0.02683 1.00000
  Ho4 Ho 0.21104 0.57646 0.33987 1.00000
  Ho5 Ho 0.68217 0.63178 0.23685 1.00000
  Ho6 Ho 0.52545 0.94720 0.60622 1.00000
  Ho7 Ho 0.47455 0.05280 0.39378 1.00000
  Ho8 Ho 0.78896 0.42354 0.66013 1.00000
  Ho9 Ho 0.31783 0.36822 0.76315 1.00000
  Ho10 Ho 0.89565 0.20829 0.07816 1.00000
  Ho11 Ho 0.36951 0.26004 0.97317 1.00000
  Ho12 Ho 0.05459 0.89570 0.71309 1.00000
  Er1 Er 0.58048 0.84520 0.81883 1.00000
  Er2 Er 0.41952 0.15480 0.18117 1.00000
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