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UH7W2

Alexandria ALEX

Alex-ID: agm006202804 · Space group: R-3m (#166)

Basic Information

Formula
UH7W2
Alex-ID
agm006202804
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
73.47
ų
Cell a
8.3662
Å
Cell b
8.3679
Å
Cell c
8.3672
Å
α angle
22.22
°
β angle
22.23
°
γ angle
22.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH7W2
U
1.00 · 10.0%
W
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.4143
eV/atom
Formation energy
0.2551
eV/atom
Corrected total energy
-57.3220
eV
Raw total energy
-57.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.6290
Total magnetisation
1.3844
μB

Additional Information

Prototype ID

AB2C7_792_spg166

Decomposition

U4H15 H2 W

Computed at

2024-02-06 12:42:49

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: agm006202804).

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 agm006202804
data_agm006202804
_cell_length_a     8.36616
_cell_length_b     8.36793
_cell_length_c     8.36722
_cell_angle_alpha  22.21916
_cell_angle_beta   22.22613
_cell_angle_gamma  22.22341
_cell_volume       73.47381
_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 0.00000 0.00000 1.00000 1.00000
  W1 W 0.78604 0.78665 0.78641 1.00000
  W2 W 0.21396 0.21335 0.21359 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.24905 0.74051 0.24972 1.00000
  H3 H 0.73900 0.25019 0.24975 1.00000
  H4 H 0.26101 0.74981 0.75025 1.00000
  H5 H 0.75093 0.74983 0.26009 1.00000
  H6 H 0.24906 0.25017 0.73991 1.00000
  H7 H 0.75094 0.25949 0.75028 1.00000
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