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Pr2Sm2Ho5

Alexandria ALEX

Alex-ID: agm009978639 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm2Ho5
Alex-ID
agm009978639
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.11
ų
Cell a
8.0270
Å
Cell b
8.0270
Å
Cell c
10.7684
Å
α angle
76.93
°
β angle
76.93
°
γ angle
25.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Ho5
Pr
2.00 · 22.2%
Sm
2.00 · 22.2%
Ho
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-41.7520
eV
Raw total energy
-41.7520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1179_spg2

Decomposition

PrSmHo4 PrSm4 Pr

Computed at

2024-05-05 07:36:53.024476

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: agm009978639).

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 agm009978639
data_agm009978639
_cell_length_a     8.02702
_cell_length_b     8.02702
_cell_length_c     10.76836
_cell_angle_alpha  76.93486
_cell_angle_beta   76.93486
_cell_angle_gamma  25.83440
_cell_volume       294.11107
_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 0.66686 0.66686 0.27882 1.00000
  Pr2 Pr 0.33314 0.33314 0.72118 1.00000
  Sm1 Sm 0.99961 0.99961 0.16613 1.00000
  Sm2 Sm 0.00039 0.00039 0.83387 1.00000
  Ho1 Ho 0.66658 0.66658 0.61023 1.00000
  Ho2 Ho 0.33342 0.33342 0.38977 1.00000
  Ho3 Ho 0.66684 0.66684 0.94454 1.00000
  Ho4 Ho 0.33316 0.33316 0.05546 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
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