Navigation

HEAS Data Platform · Materials Science Database

HoU(ZnH3)2

Alexandria ALEX

Alex-ID: agm007733641 · Space group: C2/c (#15)

Basic Information

Formula
HoU(ZnH3)2
Alex-ID
agm007733641
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.20
ų
Cell a
6.0570
Å
Cell b
6.0570
Å
Cell c
6.1608
Å
α angle
79.60
°
β angle
100.40
°
γ angle
76.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoU(ZnH3)2
Ho
2.00 · 10.0%
U
2.00 · 10.0%
Zn
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-0.2601
eV/atom
Corrected total energy
-80.9261
eV
Raw total energy
-80.9261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3029
Total magnetisation
5.1202
μB

Additional Information

Prototype ID

ABC2D6_2165_spg15

Decomposition

HoH3 UH3 Zn

Computed at

2025-05-27 20:59:33

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: agm007733641).

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 agm007733641
data_agm007733641
_cell_length_a     6.05698
_cell_length_b     6.05698
_cell_length_c     6.16077
_cell_angle_alpha  79.60413
_cell_angle_beta   100.39587
_cell_angle_gamma  76.47067
_cell_volume       210.20033
_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 0.18899 0.18281 0.25081 1.00000
  Ho2 Ho 0.81719 0.81101 0.75081 1.00000
  U1 U 0.59592 0.58974 0.25087 1.00000
  U2 U 0.41026 0.40408 0.75087 1.00000
  Zn1 Zn 0.29973 0.94487 0.83099 1.00000
  Zn2 Zn 0.95110 0.29345 0.67060 1.00000
  Zn3 Zn 0.70655 0.04890 0.17060 1.00000
  Zn4 Zn 0.05513 0.70027 0.33099 1.00000
  H1 H 0.91868 0.55402 0.12131 1.00000
  H2 H 0.56025 0.91245 0.38053 1.00000
  H3 H 0.08755 0.43975 0.88053 1.00000
  H4 H 0.44598 0.08132 0.62131 1.00000
  H5 H 0.23642 0.83306 0.17071 1.00000
  H6 H 0.83919 0.23029 0.33091 1.00000
  H7 H 0.76971 0.16081 0.83091 1.00000
  H8 H 0.16694 0.76358 0.67071 1.00000
  H9 H 0.33174 0.44621 0.38489 1.00000
  H10 H 0.45259 0.32538 0.11691 1.00000
  H11 H 0.67462 0.54741 0.61691 1.00000
  H12 H 0.55379 0.66826 0.88489 1.00000
Get direct link