Navigation

HEAS Data Platform · Materials Science Database

Pr(SmHo)2

Alexandria ALEX

Alex-ID: agm045348631 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(SmHo)2
Alex-ID
agm045348631
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.51
ų
Cell a
12.9258
Å
Cell b
12.9258
Å
Cell c
12.9258
Å
α angle
163.93
°
β angle
163.93
°
γ angle
22.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(SmHo)2
Pr
1.00 · 20.0%
Sm
2.00 · 40.0%
Ho
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-23.2861
eV
Raw total energy
-23.2861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

PrSmHo4 PrSm4 Pr

Computed at

2025-04-16 04:15:30

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: agm045348631).

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 agm045348631
data_agm045348631
_cell_length_a     12.92575
_cell_length_b     12.92575
_cell_length_c     12.92575
_cell_angle_alpha  163.92677
_cell_angle_beta   163.92677
_cell_angle_gamma  22.80679
_cell_volume       165.50833
_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
  Sm1 Sm 0.80054 0.80054 0.00000 1.00000
  Sm2 Sm 0.19946 0.19946 0.00000 1.00000
  Ho1 Ho 0.60046 0.60046 0.00000 1.00000
  Ho2 Ho 0.39954 0.39954 0.00000 1.00000
Get direct link