Navigation

HEAS Data Platform · Materials Science Database

PrSmHoEr

Alexandria ALEX

Alex-ID: agm005179073 · Space group: Cm (#8)

Basic Information

Formula
PrSmHoEr
Alex-ID
agm005179073
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
132.18
ų
Cell a
3.7623
Å
Cell b
5.8992
Å
Cell c
6.8933
Å
α angle
115.33
°
β angle
74.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmHoEr
Pr
1.00 · 25.0%
Sm
1.00 · 25.0%
Ho
1.00 · 25.0%
Er
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
0.1141
eV/atom
Corrected total energy
-18.1924
eV
Raw total energy
-18.1924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
7.4007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_222_spg8

Decomposition

PrHoEr Sm3(Ho2Er)2 Sm3(HoEr2)2 PrSm4

Computed at

2022-07-10 17:55:48.701848

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: agm005179073).

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 agm005179073
data_agm005179073
_cell_length_a     3.76227
_cell_length_b     5.89923
_cell_length_c     6.89325
_cell_angle_alpha  115.33429
_cell_angle_beta   74.61213
_cell_angle_gamma  90.00000
_cell_volume       132.18477
_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 0.63784 0.39869 0.79738 1.00000
  Sm1 Sm 0.45364 0.13218 0.26435 1.00000
  Ho1 Ho 0.17009 0.88541 0.77082 1.00000
  Er1 Er 0.92434 0.64838 0.29677 1.00000
Get direct link