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Pr5(Sm2Ho)2

Alexandria ALEX

Alex-ID: agm005648920 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(Sm2Ho)2
Alex-ID
agm005648920
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.40
ų
Cell a
12.2899
Å
Cell b
12.2899
Å
Cell c
9.4047
Å
α angle
68.15
°
β angle
68.15
°
γ angle
17.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(Sm2Ho)2
Pr
5.00 · 45.5%
Sm
4.00 · 36.4%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
0.1244
eV/atom
Corrected total energy
-50.6028
eV
Raw total energy
-50.6028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_483_spg12

Decomposition

PrSmHo4 PrSm4 Pr

Computed at

2023-06-25 17:21:44.776712

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: agm005648920).

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 agm005648920
data_agm005648920
_cell_length_a     12.28985
_cell_length_b     12.28985
_cell_length_c     9.40472
_cell_angle_alpha  68.15075
_cell_angle_beta   68.15075
_cell_angle_gamma  17.07393
_cell_volume       386.40345
_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 0.11475 0.11475 0.57289 1.00000
  Pr2 Pr 0.88525 0.88525 0.42711 1.00000
  Pr3 Pr 0.13343 0.13343 0.92983 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Pr5 Pr 0.86657 0.86657 0.07017 1.00000
  Sm1 Sm 0.68498 0.68498 0.17569 1.00000
  Sm2 Sm 0.95737 0.95737 0.70173 1.00000
  Sm3 Sm 0.31502 0.31502 0.82431 1.00000
  Sm4 Sm 0.04263 0.04263 0.29827 1.00000
  Ho1 Ho 0.26710 0.26710 0.34500 1.00000
  Ho2 Ho 0.73290 0.73290 0.65500 1.00000
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