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DyHoUO6

Alexandria ALEX

Alex-ID: agm062406005 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
DyHoUO6
Alex-ID
agm062406005
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
269.82
ų
Cell a
5.0869
Å
Cell b
5.0869
Å
Cell c
10.4274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoUO6
Dy
2.00 · 11.1%
Ho
2.00 · 11.1%
U
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-3.9048
eV/atom
Corrected total energy
-170.7255
eV
Raw total energy
-162.2980
eV

Electronic Structure

Indirect band gap
2.0323
eV
Direct band gap
2.0929
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_365_spg102

Decomposition

Ho2UO6 Dy2UO6

Computed at

2025-01-19 00:15:20

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: agm062406005).

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 agm062406005
data_agm062406005
_cell_length_a     5.08686
_cell_length_b     5.08686
_cell_length_c     10.42738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.82059
_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
  Dy1 Dy 0.50000 0.50000 0.83397 1.00000
  Dy2 Dy 0.00000 0.00000 0.33397 1.00000
  Ho1 Ho 0.50000 0.50000 0.16611 1.00000
  Ho2 Ho 0.00000 0.00000 0.66611 1.00000
  U1 U 0.50000 0.50000 0.49999 1.00000
  U2 U 0.00000 0.00000 0.99999 1.00000
  O1 O 0.20730 0.79270 0.50074 1.00000
  O2 O 0.79270 0.20730 0.50074 1.00000
  O3 O 0.29270 0.29270 0.00074 1.00000
  O4 O 0.70730 0.70730 0.00074 1.00000
  O5 O 0.18578 0.81422 0.15558 1.00000
  O6 O 0.81422 0.18578 0.15558 1.00000
  O7 O 0.31422 0.31422 0.65558 1.00000
  O8 O 0.68578 0.68578 0.65558 1.00000
  O9 O 0.81543 0.18457 0.84361 1.00000
  O10 O 0.18457 0.81543 0.84361 1.00000
  O11 O 0.68457 0.68457 0.34361 1.00000
  O12 O 0.31543 0.31543 0.34361 1.00000
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