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Pr3Ho5Er4

Alexandria ALEX

Alex-ID: agm026573530 · Space group: P-1 (#2)

Basic Information

Formula
Pr3Ho5Er4
Alex-ID
agm026573530
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.78
ų
Cell a
6.2192
Å
Cell b
7.1846
Å
Cell c
8.8560
Å
α angle
89.95
°
β angle
76.51
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho5Er4
Pr
3.00 · 25.0%
Ho
5.00 · 41.7%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-55.4948
eV
Raw total energy
-55.4948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
17.1548
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C5_155_spg2

Decomposition

Ho7Er2 HoEr5 PrHoEr

Computed at

2025-01-01 03:55:46

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: agm026573530).

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 agm026573530
data_agm026573530
_cell_length_a     6.21916
_cell_length_b     7.18460
_cell_length_c     8.85599
_cell_angle_alpha  89.95492
_cell_angle_beta   76.50738
_cell_angle_gamma  89.98098
_cell_volume       384.78330
_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 0.50014 0.74943 0.50045 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.49986 0.25057 0.49955 1.00000
  Ho1 Ho 0.78004 0.49997 0.16231 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.27928 0.74882 0.16279 1.00000
  Ho4 Ho 0.72072 0.25118 0.83721 1.00000
  Ho5 Ho 0.21996 0.50003 0.83769 1.00000
  Er1 Er 0.77870 0.99982 0.16217 1.00000
  Er2 Er 0.27862 0.25088 0.16282 1.00000
  Er3 Er 0.72138 0.74912 0.83718 1.00000
  Er4 Er 0.22130 0.00018 0.83783 1.00000
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