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U10H21

Alexandria ALEX

Alex-ID: agm006244497 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
U10H21
Alex-ID
agm006244497
Elements
2
Sites
31
Space group
P1 (#1)
Crystal system
triclinic
Volume
318.96
ų
Cell a
3.7124
Å
Cell b
10.3974
Å
Cell c
10.4480
Å
α angle
55.70
°
β angle
83.60
°
γ angle
73.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U10H21
U
10.00 · 32.3%
H
21.00 · 67.7%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.2281
eV/atom
Corrected total energy
-187.9865
eV
Raw total energy
-187.9865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
37.1923
Total magnetisation
23.4598
μB

Additional Information

Prototype ID

A10B21_5_spg1

Decomposition

UH3 U

Computed at

2024-10-21 23:05:26.973241

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: agm006244497).

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 agm006244497
data_agm006244497
_cell_length_a     3.71236
_cell_length_b     10.39738
_cell_length_c     10.44798
_cell_angle_alpha  55.69630
_cell_angle_beta   83.59832
_cell_angle_gamma  73.57746
_cell_volume       318.95990
_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 0.60513 0.02732 0.09768 1.00000
  U2 U 0.19479 0.24019 0.49222 1.00000
  U3 U 0.79851 0.43125 0.89649 1.00000
  U4 U 0.24141 0.58621 0.08893 1.00000
  U5 U 0.37633 0.63575 0.30211 1.00000
  U6 U 0.85047 0.78690 0.48628 1.00000
  U7 U 0.99844 0.83352 0.71164 1.00000
  U8 U 0.45200 0.97359 0.89697 1.00000
  U9 U 0.03925 0.18449 0.28975 1.00000
  U10 U 0.64726 0.38057 0.68962 1.00000
  H1 H 0.04196 0.51791 0.66350 1.00000
  H2 H 0.64015 0.70898 0.08288 1.00000
  H3 H 0.24125 0.91722 0.48011 1.00000
  H4 H 0.40281 0.29555 0.92150 1.00000
  H5 H 0.39045 0.98227 0.68304 1.00000
  H6 H 0.98069 0.50485 0.31749 1.00000
  H7 H 0.84269 0.11321 0.86682 1.00000
  H8 H 0.99907 0.16786 0.08881 1.00000
  H9 H 0.48225 0.76732 0.87282 1.00000
  H10 H 0.59202 0.37064 0.48820 1.00000
  H11 H 0.60652 0.70161 0.71328 1.00000
  H12 H 0.43671 0.31854 0.26122 1.00000
  H13 H 0.19742 0.56496 0.89212 1.00000
  H14 H 0.16196 0.89358 0.25779 1.00000
  H15 H 0.63657 0.05224 0.29466 1.00000
  H16 H 0.80030 0.10087 0.52303 1.00000
  H17 H 0.25321 0.24208 0.70027 1.00000
  H18 H 0.77640 0.76200 0.29567 1.00000
  H19 H 0.01977 0.84191 0.04643 1.00000
  H20 H 0.84315 0.44949 0.09564 1.00000
  H21 H 0.45103 0.64713 0.50301 1.00000
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