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Pr4Sm3Ho8

Alexandria ALEX

Alex-ID: agm005706756 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Sm3Ho8
Alex-ID
agm005706756
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
505.18
ų
Cell a
7.0027
Å
Cell b
7.0027
Å
Cell c
12.5638
Å
α angle
73.82
°
β angle
73.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm3Ho8
Pr
4.00 · 26.7%
Sm
3.00 · 20.0%
Ho
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
0.1242
eV/atom
Corrected total energy
-68.0719
eV
Raw total energy
-68.0719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0675
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

PrSmHo4 PrSm4 Pr

Computed at

2023-07-01 10:45:04.802318

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: agm005706756).

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 agm005706756
data_agm005706756
_cell_length_a     7.00272
_cell_length_b     7.00272
_cell_length_c     12.56382
_cell_angle_alpha  73.81775
_cell_angle_beta   73.81775
_cell_angle_gamma  59.99993
_cell_volume       505.18051
_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
  Pr2 Pr 0.33642 0.33642 0.99073 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.66358 0.66358 0.00927 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.24520 0.24520 0.26439 1.00000
  Ho2 Ho 0.24803 0.75000 0.25197 1.00000
  Ho3 Ho 0.75000 0.75000 0.25197 1.00000
  Ho4 Ho 0.75000 0.24803 0.25197 1.00000
  Ho5 Ho 0.75480 0.75480 0.73561 1.00000
  Ho6 Ho 0.75197 0.25000 0.74803 1.00000
  Ho7 Ho 0.25000 0.25000 0.74803 1.00000
  Ho8 Ho 0.25000 0.75197 0.74803 1.00000
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