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Ho5U3P8

Alexandria ALEX

Alex-ID: agm008935065 · Space group: R-3m (#166)

Basic Information

Formula
Ho5U3P8
Alex-ID
agm008935065
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.92
ų
Cell a
7.9448
Å
Cell b
7.9448
Å
Cell c
7.9448
Å
α angle
59.67
°
β angle
59.67
°
γ angle
59.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5U3P8
Ho
5.00 · 31.3%
U
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.3718
eV/atom
Corrected total energy
-121.9850
eV
Raw total energy
-121.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
15.6705
Total magnetisation
6.6224
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

HoUP2 Ho4UP5

Computed at

2024-04-23 18:02:22.992989

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: agm008935065).

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 agm008935065
data_agm008935065
_cell_length_a     7.94478
_cell_length_b     7.94478
_cell_length_c     7.94478
_cell_angle_alpha  59.66878
_cell_angle_beta   59.66878
_cell_angle_gamma  59.66879
_cell_volume       351.92474
_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 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  P1 P 0.24993 0.24993 0.75445 1.00000
  P2 P 0.75445 0.24993 0.24993 1.00000
  P3 P 0.24993 0.75445 0.24993 1.00000
  P4 P 0.75112 0.75112 0.75112 1.00000
  P5 P 0.75007 0.75007 0.24555 1.00000
  P6 P 0.24555 0.75007 0.75007 1.00000
  P7 P 0.75007 0.24555 0.75007 1.00000
  P8 P 0.24888 0.24888 0.24888 1.00000
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