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Ho(PuPt)5

Alexandria ALEX

Alex-ID: agm003672773 · Space group: C2/m (#12)

Basic Information

Formula
Ho(PuPt)5
Alex-ID
agm003672773
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.28
ų
Cell a
5.4230
Å
Cell b
7.4092
Å
Cell c
8.9926
Å
α angle
121.22
°
β angle
90.00
°
γ angle
111.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(PuPt)5
Ho
1.00 · 9.1%
Pu
5.00 · 45.5%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2647
eV/atom
Formation energy
-0.5380
eV/atom
Corrected total energy
-112.5961
eV
Raw total energy
-112.5961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
52.8792
Total magnetisation
-15.8026
μB

Additional Information

Prototype ID

AB5C5_51_spg12

Decomposition

Pu4Pt3 PuPt HoPt

Computed at

2022-04-09 18:17:39.712219

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: agm003672773).

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 agm003672773
data_agm003672773
_cell_length_a     5.42297
_cell_length_b     7.40922
_cell_length_c     8.99264
_cell_angle_alpha  121.21892
_cell_angle_beta   90.00000
_cell_angle_gamma  111.46675
_cell_volume       279.27977
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.40045 0.80090 0.19904 1.00000
  Pu2 Pu 0.26972 0.53944 0.67807 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.73028 0.46056 0.32193 1.00000
  Pu5 Pu 0.59955 0.19910 0.80096 1.00000
  Pt1 Pt 0.83805 0.67610 0.10907 1.00000
  Pt2 Pt 0.63525 0.27050 0.52591 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.36475 0.72950 0.47409 1.00000
  Pt5 Pt 0.16195 0.32390 0.89093 1.00000
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