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Pr5Ho5Tm

Alexandria ALEX

Alex-ID: agm003674599 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pr5Ho5Tm
Alex-ID
agm003674599
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
375.22
ų
Cell a
6.0147
Å
Cell b
9.9628
Å
Cell c
7.0681
Å
α angle
110.62
°
β angle
90.00
°
γ angle
107.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ho5Tm
Pr
5.00 · 45.5%
Ho
5.00 · 45.5%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2658
eV/atom
Formation energy
0.2633
eV/atom
Corrected total energy
-48.3871
eV
Raw total energy
-48.3871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
18.7532
Total magnetisation
0.1798
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2022-04-09 16:11:35.544645

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: agm003674599).

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 agm003674599
data_agm003674599
_cell_length_a     6.01468
_cell_length_b     9.96279
_cell_length_c     7.06813
_cell_angle_alpha  110.62243
_cell_angle_beta   90.00000
_cell_angle_gamma  107.56917
_cell_volume       375.22019
_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 0.82480 0.64959 0.06858 1.00000
  Pr2 Pr 0.82492 0.64985 0.58012 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.17508 0.35015 0.41988 1.00000
  Pr5 Pr 0.17520 0.35041 0.93142 1.00000
  Ho1 Ho 0.66860 0.33719 0.16982 1.00000
  Ho2 Ho 0.62128 0.24256 0.62285 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.37872 0.75744 0.37715 1.00000
  Ho5 Ho 0.33140 0.66281 0.83018 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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