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U2H7Se

Alexandria ALEX

Alex-ID: agm006198407 · Space group: R-3m (#166)

Basic Information

Formula
U2H7Se
Alex-ID
agm006198407
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.93
ų
Cell a
3.9280
Å
Cell b
3.9283
Å
Cell c
8.2422
Å
α angle
103.73
°
β angle
76.25
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2H7Se
H
7.00 · 70.0%
U
2.00 · 20.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2709
eV/atom
Formation energy
-0.1703
eV/atom
Corrected total energy
-50.4484
eV
Raw total energy
-50.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
8.4554
Total magnetisation
2.9959
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

U4H15 UH2Se H2

Computed at

2023-12-07 08:38:57

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: agm006198407).

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 agm006198407
data_agm006198407
_cell_length_a     3.92797
_cell_length_b     3.92830
_cell_length_c     8.24218
_cell_angle_alpha  103.72780
_cell_angle_beta   76.24785
_cell_angle_gamma  119.98630
_cell_volume       105.93095
_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
  H1 H 0.03386 0.79929 0.31967 1.00000
  H2 H 0.91264 0.91222 0.67396 1.00000
  H3 H 0.41743 0.41696 0.67407 1.00000
  H4 H 0.03430 0.29423 0.31936 1.00000
  H5 H 0.47322 0.85568 0.49681 1.00000
  H6 H 0.52905 0.29451 0.31956 1.00000
  H7 H 0.91217 0.41727 0.67426 1.00000
  U1 U 0.38670 0.94260 0.75636 1.00000
  U2 U 0.55978 0.76887 0.23728 1.00000
  Se1 Se 0.97323 0.35576 0.99685 1.00000
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