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Pr3(SmHo2)2

Alexandria ALEX

Alex-ID: agm003333534 · Space group: C2/c (#15)

Basic Information

Formula
Pr3(SmHo2)2
Alex-ID
agm003333534
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
597.28
ų
Cell a
6.1838
Å
Cell b
11.3062
Å
Cell c
11.3062
Å
α angle
63.06
°
β angle
63.11
°
γ angle
63.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(SmHo2)2
Pr
6.00 · 33.3%
Sm
4.00 · 22.2%
Ho
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
0.0988
eV/atom
Corrected total energy
-82.4468
eV
Raw total energy
-82.4468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.8652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

PrSmHo4 PrSm4 Pr

Computed at

2022-01-30 01:50:44.520311

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: agm003333534).

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 agm003333534
data_agm003333534
_cell_length_a     6.18380
_cell_length_b     11.30617
_cell_length_c     11.30617
_cell_angle_alpha  63.05727
_cell_angle_beta   63.10786
_cell_angle_gamma  63.10786
_cell_volume       597.27689
_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 0.76255 0.02164 0.30523 1.00000
  Pr2 Pr 0.73745 0.69477 0.97836 1.00000
  Pr3 Pr 0.23745 0.97836 0.69477 1.00000
  Pr4 Pr 0.26255 0.30523 0.02164 1.00000
  Pr5 Pr 0.25000 0.63151 0.36849 1.00000
  Pr6 Pr 0.75000 0.36849 0.63151 1.00000
  Sm1 Sm 0.43245 0.26165 0.51569 1.00000
  Sm2 Sm 0.06755 0.48431 0.73836 1.00000
  Sm3 Sm 0.56755 0.73835 0.48431 1.00000
  Sm4 Sm 0.93245 0.51569 0.26164 1.00000
  Ho1 Ho 0.42356 0.94070 0.17434 1.00000
  Ho2 Ho 0.07644 0.82566 0.05930 1.00000
  Ho3 Ho 0.57644 0.05930 0.82566 1.00000
  Ho4 Ho 0.92356 0.17434 0.94070 1.00000
  Ho5 Ho 0.09458 0.15315 0.38809 1.00000
  Ho6 Ho 0.40542 0.61191 0.84685 1.00000
  Ho7 Ho 0.90542 0.84685 0.61191 1.00000
  Ho8 Ho 0.59458 0.38809 0.15315 1.00000
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