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U(FeH3)2

Alexandria ALEX

Alex-ID: agm005809378 · Space group: Cmmm (#65)

Basic Information

Formula
U(FeH3)2
Alex-ID
agm005809378
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
67.03
ų
Cell a
4.3625
Å
Cell b
4.3625
Å
Cell c
4.1547
Å
α angle
90.16
°
β angle
90.16
°
γ angle
122.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(FeH3)2
U
1.00 · 11.1%
Fe
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-49.3351
eV
Raw total energy
-49.3351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.5173
Total magnetisation
0.7364
μB

Additional Information

Prototype ID

AB2C6_2511_spg12

Decomposition

UFeH6 Fe

Computed at

2023-07-07 08:45:11.681897

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: agm005809378).

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 agm005809378
data_agm005809378
_cell_length_a     4.36248
_cell_length_b     4.36248
_cell_length_c     4.15468
_cell_angle_alpha  90.16201
_cell_angle_beta   90.16201
_cell_angle_gamma  122.03179
_cell_volume       67.02966
_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 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.16407 0.33593 0.50000 1.00000
  Fe2 Fe 0.83593 0.66407 0.50000 1.00000
  H1 H 0.00078 0.00155 0.77586 1.00000
  H2 H 0.49845 0.49922 0.22414 1.00000
  H3 H 0.99922 0.99845 0.22414 1.00000
  H4 H 0.50155 0.50078 0.77586 1.00000
  H5 H 0.25020 0.75020 0.49840 1.00000
  H6 H 0.74980 0.24980 0.50160 1.00000
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