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Ho8Tm5Pu

Alexandria ALEX

Alex-ID: agm006113732 · Space group: I-4 (#82)

Basic Information

Formula
Ho8Tm5Pu
Alex-ID
agm006113732
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
437.97
ų
Cell a
8.2987
Å
Cell b
8.2987
Å
Cell c
8.2987
Å
α angle
107.30
°
β angle
113.90
°
γ angle
107.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Tm5Pu
Ho
8.00 · 57.1%
Tm
5.00 · 35.7%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3011
eV/atom
Formation energy
0.2963
eV/atom
Corrected total energy
-69.1699
eV
Raw total energy
-69.1699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
22.4314
Total magnetisation
-5.4169
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Ho7Tm2 HoTm2 Pu

Computed at

2023-08-11 03:46:26.931118

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: agm006113732).

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 agm006113732
data_agm006113732
_cell_length_a     8.29869
_cell_length_b     8.29869
_cell_length_c     8.29869
_cell_angle_alpha  107.30295
_cell_angle_beta   113.90067
_cell_angle_gamma  107.30294
_cell_volume       437.96522
_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 0.05778 0.60511 0.96470 1.00000
  Ho2 Ho 0.03530 0.09308 0.64041 1.00000
  Ho3 Ho 0.77932 0.30511 0.40653 1.00000
  Ho4 Ho 0.59347 0.37279 0.89858 1.00000
  Ho5 Ho 0.52579 0.62721 0.22068 1.00000
  Ho6 Ho 0.54732 0.90692 0.94222 1.00000
  Ho7 Ho 0.35959 0.39489 0.45268 1.00000
  Ho8 Ho 0.10142 0.69489 0.47421 1.00000
  Tm1 Tm 0.95035 0.23647 0.03053 1.00000
  Tm2 Tm 0.96947 0.91982 0.20594 1.00000
  Tm3 Tm 0.79406 0.76353 0.71388 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.28612 0.08018 0.04965 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
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