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Ho2Pu3Ge4

Alexandria ALEX

Alex-ID: agm005677564 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho2Pu3Ge4
Alex-ID
agm005677564
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
428.76
ų
Cell a
7.5091
Å
Cell b
7.8277
Å
Cell c
7.8012
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Pu3Ge4
Ho
4.00 · 22.2%
Pu
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.5662
eV/atom
Corrected total energy
-151.4368
eV
Raw total energy
-151.4368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
42.5258
Total magnetisation
32.9228
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

PuGe Pu5Ge3 HoGe

Computed at

2023-06-27 07:20:56.137777

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: agm005677564).

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 agm005677564
data_agm005677564
_cell_length_a     7.50908
_cell_length_b     7.82767
_cell_length_c     7.80120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.76448
_cell_volume       428.75936
_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 0.55921 0.18866 0.31357 1.00000
  Ho2 Ho 0.94079 0.81134 0.81357 1.00000
  Ho3 Ho 0.44079 0.81134 0.68643 1.00000
  Ho4 Ho 0.05921 0.18866 0.18643 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.71359 0.24372 0.83285 1.00000
  Pu4 Pu 0.78641 0.75628 0.33285 1.00000
  Pu5 Pu 0.28641 0.75628 0.16715 1.00000
  Pu6 Pu 0.21359 0.24372 0.66715 1.00000
  Ge1 Ge 0.81649 0.07907 0.53509 1.00000
  Ge2 Ge 0.68351 0.92093 0.03509 1.00000
  Ge3 Ge 0.18351 0.92093 0.46491 1.00000
  Ge4 Ge 0.31649 0.07907 0.96491 1.00000
  Ge5 Ge 0.88221 0.48714 0.12598 1.00000
  Ge6 Ge 0.61779 0.51286 0.62598 1.00000
  Ge7 Ge 0.11779 0.51286 0.87402 1.00000
  Ge8 Ge 0.38221 0.48714 0.37402 1.00000
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