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Ho2PuFe

Alexandria ALEX

Alex-ID: agm005800522 · Space group: Pnma (#62)

Basic Information

Formula
Ho2PuFe
Alex-ID
agm005800522
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
391.52
ų
Cell a
6.1077
Å
Cell b
6.8477
Å
Cell c
9.3613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PuFe
Ho
8.00 · 50.0%
Pu
4.00 · 25.0%
Fe
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.0689
eV/atom
Corrected total energy
-128.9089
eV
Raw total energy
-128.9089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
29.0956
Total magnetisation
20.1881
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Ho2PuFe2 Ho Pu

Computed at

2023-07-12 01:21:38.538159

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: agm005800522).

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 agm005800522
data_agm005800522
_cell_length_a     6.10772
_cell_length_b     6.84766
_cell_length_c     9.36131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.52378
_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 0.17834 0.66952 0.06684 1.00000
  Ho2 Ho 0.32166 0.16952 0.43316 1.00000
  Ho3 Ho 0.82166 0.33048 0.56684 1.00000
  Ho4 Ho 0.67834 0.83048 0.93316 1.00000
  Ho5 Ho 0.82166 0.33048 0.93316 1.00000
  Ho6 Ho 0.67834 0.83048 0.56684 1.00000
  Ho7 Ho 0.17834 0.66952 0.43316 1.00000
  Ho8 Ho 0.32166 0.16952 0.06684 1.00000
  Pu1 Pu 0.66700 0.55561 0.25000 1.00000
  Pu2 Pu 0.83300 0.05561 0.25000 1.00000
  Pu3 Pu 0.33300 0.44439 0.75000 1.00000
  Pu4 Pu 0.16700 0.94439 0.75000 1.00000
  Fe1 Fe 0.99307 0.36205 0.25000 1.00000
  Fe2 Fe 0.50693 0.86205 0.25000 1.00000
  Fe3 Fe 0.00693 0.63795 0.75000 1.00000
  Fe4 Fe 0.49307 0.13795 0.75000 1.00000
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