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Ho2UO6

Alexandria ALEX

Alex-ID: agm014056232 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Ho2UO6
Alex-ID
agm014056232
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
292.13
ų
Cell a
5.3217
Å
Cell b
5.7924
Å
Cell c
9.4768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2UO6
Ho
4.00 · 22.2%
U
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-3.8774
eV/atom
Corrected total energy
-170.1821
eV
Raw total energy
-161.7546
eV

Electronic Structure

Indirect band gap
2.0939
eV
Direct band gap
2.1609
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

Ho2UO6

Computed at

2025-02-02 21:12:57

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: agm014056232).

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 agm014056232
data_agm014056232
_cell_length_a     5.32172
_cell_length_b     5.79239
_cell_length_c     9.47679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.12640
_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 0.50000 0.50000 0.80267 1.00000
  Ho2 Ho 0.00000 0.00000 0.69733 1.00000
  Ho3 Ho 0.00000 0.00000 0.30267 1.00000
  Ho4 Ho 0.50000 0.50000 0.19733 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  O1 O 0.78706 0.65890 0.33598 1.00000
  O2 O 0.78706 0.65890 0.66402 1.00000
  O3 O 0.67315 0.68918 0.00000 1.00000
  O4 O 0.17315 0.81082 0.50000 1.00000
  O5 O 0.28706 0.84110 0.83598 1.00000
  O6 O 0.28706 0.84110 0.16402 1.00000
  O7 O 0.21294 0.34110 0.66402 1.00000
  O8 O 0.21294 0.34110 0.33598 1.00000
  O9 O 0.32685 0.31082 0.00000 1.00000
  O10 O 0.82685 0.18918 0.50000 1.00000
  O11 O 0.71294 0.15890 0.16402 1.00000
  O12 O 0.71294 0.15890 0.83598 1.00000
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