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Ho3U5Pb2

Alexandria ALEX

Alex-ID: agm012558905 · Space group: P-1 (#2)

Basic Information

Formula
Ho3U5Pb2
Alex-ID
agm012558905
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
515.15
ų
Cell a
7.8880
Å
Cell b
7.9748
Å
Cell c
8.7796
Å
α angle
86.31
°
β angle
86.76
°
γ angle
69.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3U5Pb2
Ho
6.00 · 30.0%
U
10.00 · 50.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3436
eV/atom
Formation energy
0.0804
eV/atom
Corrected total energy
-153.5788
eV
Raw total energy
-153.5788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
43.1967
Total magnetisation
5.9244
μB

Additional Information

Prototype ID

A2B3C5_278_spg15

Decomposition

Ho5Pb4 Ho5Pb3 U

Computed at

2024-07-02 14:14:36.574151

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: agm012558905).

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 agm012558905
data_agm012558905
_cell_length_a     7.88800
_cell_length_b     7.97480
_cell_length_c     8.77959
_cell_angle_alpha  86.30820
_cell_angle_beta   86.75986
_cell_angle_gamma  69.27967
_cell_volume       515.15090
_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 0.38681 0.83815 0.03697 1.00000
  Ho2 Ho 0.61319 0.16185 0.96303 1.00000
  Ho3 Ho 0.32984 0.45352 0.26304 1.00000
  Ho4 Ho 0.67016 0.54648 0.73696 1.00000
  Ho5 Ho 0.90349 0.74683 0.93989 1.00000
  Ho6 Ho 0.09651 0.25317 0.06011 1.00000
  U1 U 0.21006 0.72335 0.58133 1.00000
  U2 U 0.78994 0.27665 0.41867 1.00000
  U3 U 0.44067 0.99970 0.67242 1.00000
  U4 U 0.91374 0.53665 0.38189 1.00000
  U5 U 0.55933 0.00030 0.32758 1.00000
  U6 U 0.08626 0.46335 0.61811 1.00000
  U7 U 0.22552 0.10857 0.44080 1.00000
  U8 U 0.77448 0.89143 0.55920 1.00000
  U9 U 0.49299 0.71098 0.40845 1.00000
  U10 U 0.50701 0.28902 0.59155 1.00000
  Pb1 Pb 0.98718 0.10133 0.76067 1.00000
  Pb2 Pb 0.01282 0.89867 0.23933 1.00000
  Pb3 Pb 0.70113 0.48968 0.10101 1.00000
  Pb4 Pb 0.29887 0.51032 0.89899 1.00000
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