Navigation

HEAS Data Platform · Materials Science Database

UH4

Alexandria ALEX

Alex-ID: agm091097933 · Space group: C222_1 (#20)

Basic Information

Formula
UH4
Alex-ID
agm091097933
Elements
2
Sites
20
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
154.53
ų
Cell a
6.1037
Å
Cell b
6.1198
Å
Cell c
6.6233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH4
U
4.00 · 20.0%
H
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.2363
eV/atom
Corrected total energy
-101.7140
eV
Raw total energy
-101.7140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
13.3832
Total magnetisation
7.9668
μB

Additional Information

Prototype ID

AB4_2638_spg20

Decomposition

U4H15 H2

Computed at

2025-05-27 17:47:57

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: agm091097933).

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 agm091097933
data_agm091097933
_cell_length_a     6.10371
_cell_length_b     6.11977
_cell_length_c     6.62335
_cell_angle_alpha  90.00038
_cell_angle_beta   89.99678
_cell_angle_gamma  141.34774
_cell_volume       154.52646
_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
  U1 U 0.13631 0.13660 0.95021 1.00000
  U2 U 0.36372 0.36339 0.45017 1.00000
  U3 U 0.53168 0.96658 0.69983 1.00000
  U4 U 0.96833 0.53337 0.19988 1.00000
  H1 H 0.74797 0.09136 0.01119 1.00000
  H2 H 0.38183 0.11918 0.19965 1.00000
  H3 H 0.09524 0.75308 0.89150 1.00000
  H4 H 0.26447 0.58890 0.96309 1.00000
  H5 H 0.23551 0.91102 0.46306 1.00000
  H6 H 0.11816 0.38069 0.69974 1.00000
  H7 H 0.90763 0.23131 0.43530 1.00000
  H8 H 0.75195 0.40859 0.51126 1.00000
  H9 H 0.85954 0.92513 0.59854 1.00000
  H10 H 0.92587 0.86069 0.30101 1.00000
  H11 H 0.64018 0.57479 0.09878 1.00000
  H12 H 0.57416 0.63927 0.80100 1.00000
  H13 H 0.14967 0.35379 0.19982 1.00000
  H14 H 0.59287 0.26943 0.93501 1.00000
  H15 H 0.34958 0.14544 0.69970 1.00000
  H16 H 0.40535 0.74738 0.39125 1.00000
Get direct link