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Ho2U3

Alexandria ALEX

Alex-ID: agm007928045 · Space group: Fdd2 (#43)

Basic Information

Formula
Ho2U3
Alex-ID
agm007928045
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
247.77
ų
Cell a
8.8789
Å
Cell b
7.6201
Å
Cell c
6.4377
Å
α angle
77.83
°
β angle
57.03
°
γ angle
45.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2U3
Ho
4.00 · 40.0%
U
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3469
eV/atom
Formation energy
0.3469
eV/atom
Corrected total energy
-82.5741
eV
Raw total energy
-82.5741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
23.4710
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3_538_spg43

Decomposition

U Ho

Computed at

2024-06-24 11:57:39.644884

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: agm007928045).

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 agm007928045
data_agm007928045
_cell_length_a     8.87887
_cell_length_b     7.62008
_cell_length_c     6.43767
_cell_angle_alpha  77.83493
_cell_angle_beta   57.02989
_cell_angle_gamma  45.13517
_cell_volume       247.76905
_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 0.55875 0.71930 0.06895 1.00000
  Ho2 Ho 0.65301 0.06895 0.71930 1.00000
  Ho3 Ho 0.18105 0.59699 0.69125 1.00000
  Ho4 Ho 0.53070 0.69125 0.59699 1.00000
  U1 U 0.58159 0.06586 0.26727 1.00000
  U2 U 0.08528 0.26727 0.06586 1.00000
  U3 U 0.98273 0.16472 0.66841 1.00000
  U4 U 0.18414 0.66841 0.16472 1.00000
  U5 U 0.12138 0.37862 0.37862 1.00000
  U6 U 0.87138 0.12862 0.12862 1.00000
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