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Ho5(HfU)2

Alexandria ALEX

Alex-ID: agm008686751 · Space group: C2/m (#12)

Basic Information

Formula
Ho5(HfU)2
Alex-ID
agm008686751
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.64
ų
Cell a
8.4921
Å
Cell b
8.4921
Å
Cell c
8.7773
Å
α angle
78.49
°
β angle
78.49
°
γ angle
23.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(HfU)2
Ho
5.00 · 55.6%
Hf
2.00 · 22.2%
U
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
0.1822
eV/atom
Corrected total energy
-63.7360
eV
Raw total energy
-63.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.6674
Total magnetisation
1.9293
μB

Additional Information

Prototype ID

A2B2C5_456_spg12

Decomposition

Ho Hf U

Computed at

2024-06-24 11:57:35.892799

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: agm008686751).

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 agm008686751
data_agm008686751
_cell_length_a     8.49214
_cell_length_b     8.49214
_cell_length_c     8.77731
_cell_angle_alpha  78.48546
_cell_angle_beta   78.48546
_cell_angle_gamma  23.05000
_cell_volume       242.63903
_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 0.12536 0.12536 0.27174 1.00000
  Ho2 Ho 0.87464 0.87464 0.72826 1.00000
  Ho3 Ho 0.56532 0.56532 0.65015 1.00000
  Ho4 Ho 0.43468 0.43468 0.34985 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.68429 0.68429 0.93989 1.00000
  Hf2 Hf 0.31571 0.31571 0.06011 1.00000
  U1 U 0.23345 0.23345 0.61234 1.00000
  U2 U 0.76655 0.76655 0.38766 1.00000
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