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PmPr2SmHo5

Alexandria ALEX

Alex-ID: agm005166285 · Space group: I4/mcm (#140)

Basic Information

Formula
PmPr2SmHo5
Alex-ID
agm005166285
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
593.57
ų
Cell a
8.6963
Å
Cell b
8.6963
Å
Cell c
9.9708
Å
α angle
115.85
°
β angle
115.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2SmHo5
Pm
2.00 · 11.1%
Pr
4.00 · 22.2%
Sm
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2614
eV/atom
Formation energy
0.2568
eV/atom
Corrected total energy
-79.2477
eV
Raw total energy
-79.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrSmHo4 Pm2SmHo6 Pr

Computed at

2023-01-17 21:49:50.650362

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: agm005166285).

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 agm005166285
data_agm005166285
_cell_length_a     8.69631
_cell_length_b     8.69631
_cell_length_c     9.97079
_cell_angle_alpha  115.85464
_cell_angle_beta   115.85464
_cell_angle_gamma  90.00000
_cell_volume       593.57259
_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
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.11826 0.38174 0.00000 1.00000
  Pr2 Pr 0.61826 0.11826 1.00000 1.00000
  Pr3 Pr 0.38174 0.88174 0.00000 1.00000
  Pr4 Pr 0.88174 0.61826 0.00000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.92864 0.42864 0.27806 1.00000
  Ho2 Ho 0.65058 0.15058 0.72194 1.00000
  Ho3 Ho 0.07136 0.57136 0.72194 1.00000
  Ho4 Ho 0.15058 0.07136 0.72194 1.00000
  Ho5 Ho 0.57136 0.65058 0.72194 1.00000
  Ho6 Ho 0.84942 0.92864 0.27806 1.00000
  Ho7 Ho 0.42864 0.34942 0.27806 1.00000
  Ho8 Ho 0.34942 0.84942 0.27806 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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