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U4Re2H

Alexandria ALEX

Alex-ID: agm096301587 · Space group: Pmmm (#47)

Basic Information

Formula
U4Re2H
Alex-ID
agm096301587
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
118.45
ų
Cell a
4.6962
Å
Cell b
3.0953
Å
Cell c
8.1489
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Re2H
U
4.00 · 57.1%
Re
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.4053
eV/atom
Formation energy
0.2725
eV/atom
Corrected total energy
-71.3809
eV
Raw total energy
-71.3809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

U2Re Re UH3

Computed at

2025-04-10 20:02:52

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: agm096301587).

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 agm096301587
data_agm096301587
_cell_length_a     4.69620
_cell_length_b     3.09527
_cell_length_c     8.14895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01279
_cell_angle_gamma  90.00000
_cell_volume       118.45345
_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 0.50018 0.50000 0.67181 1.00000
  U2 U 0.99976 0.50000 0.16189 1.00000
  U3 U 0.00024 0.50000 0.83811 1.00000
  U4 U 0.49982 0.50000 0.32819 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
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