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PuHf(GePd)2

Alexandria ALEX

Alex-ID: agm049901463 · Space group: P-3m1 (#164)

Basic Information

Formula
PuHf(GePd)2
Alex-ID
agm049901463
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
114.42
ų
Cell a
4.3938
Å
Cell b
4.3938
Å
Cell c
6.8437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHf(GePd)2
Pu
1.00 · 16.7%
Hf
1.00 · 16.7%
Ge
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.6875
eV/atom
Corrected total energy
-48.0307
eV
Raw total energy
-48.0307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.5822
Total magnetisation
5.4476
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

PuGePd HfGePd

Computed at

2025-01-04 05:59:47

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: agm049901463).

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 agm049901463
data_agm049901463
_cell_length_a     4.39378
_cell_length_b     4.39378
_cell_length_c     6.84370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.41900
_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
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.66667 0.33333 0.75800 1.00000
  Ge2 Ge 0.33333 0.66667 0.24200 1.00000
  Pd1 Pd 0.66667 0.33333 0.18112 1.00000
  Pd2 Pd 0.33333 0.66667 0.81888 1.00000
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