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Pr8HoTm5

Alexandria ALEX

Alex-ID: agm006113213 · Space group: I-4 (#82)

Basic Information

Formula
Pr8HoTm5
Alex-ID
agm006113213
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
487.90
ų
Cell a
8.5967
Å
Cell b
8.5967
Å
Cell c
8.5967
Å
α angle
111.12
°
β angle
111.12
°
γ angle
106.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8HoTm5
Pr
8.00 · 57.1%
Ho
1.00 · 7.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2589
eV/atom
Formation energy
0.2547
eV/atom
Corrected total energy
-61.6419
eV
Raw total energy
-61.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8488
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_147_spg82

Decomposition

HoTm5 Pr

Computed at

2023-08-14 14:15:38.525863

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: agm006113213).

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 agm006113213
data_agm006113213
_cell_length_a     8.59672
_cell_length_b     8.59672
_cell_length_c     8.59672
_cell_angle_alpha  111.12032
_cell_angle_beta   111.12032
_cell_angle_gamma  106.22109
_cell_volume       487.90443
_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 0.16220 0.43071 0.08770 1.00000
  Pr2 Pr 0.92550 0.83780 0.26851 1.00000
  Pr3 Pr 0.73485 0.47418 0.39624 1.00000
  Pr4 Pr 0.66138 0.26515 0.73933 1.00000
  Pr5 Pr 0.52582 0.92205 0.26067 1.00000
  Pr6 Pr 0.56929 0.65699 0.73149 1.00000
  Pr7 Pr 0.34301 0.07450 0.91230 1.00000
  Pr8 Pr 0.07795 0.33862 0.60376 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Tm1 Tm 0.03494 0.72447 0.90633 1.00000
  Tm2 Tm 0.87138 0.96506 0.68952 1.00000
  Tm3 Tm 0.81814 0.12862 0.09367 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.27553 0.18186 0.31048 1.00000
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