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TmU(FeH4)2

Alexandria ALEX

Alex-ID: agm007494638 · Space group: C2/m (#12)

Basic Information

Formula
TmU(FeH4)2
Alex-ID
agm007494638
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.63
ų
Cell a
4.0816
Å
Cell b
4.0798
Å
Cell c
6.5073
Å
α angle
88.15
°
β angle
91.94
°
γ angle
111.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmU(FeH4)2
Tm
1.00 · 8.3%
U
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.3717
eV/atom
Corrected total energy
-63.0637
eV
Raw total energy
-63.0637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1110
eV
DOS at Fermi level
3.8225
Total magnetisation
0.8593
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

TmFeH5 UH3 Fe

Computed at

2024-10-15 11:34:54.416073

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: agm007494638).

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 agm007494638
data_agm007494638
_cell_length_a     4.08165
_cell_length_b     4.07980
_cell_length_c     6.50732
_cell_angle_alpha  88.15429
_cell_angle_beta   91.93829
_cell_angle_gamma  111.66616
_cell_volume       100.62588
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.21836 0.78108 0.77599 1.00000
  Fe2 Fe 0.78164 0.21892 0.22401 1.00000
  H1 H 0.07930 0.91949 0.58233 1.00000
  H2 H 0.43697 0.56204 0.87626 1.00000
  H3 H 0.92070 0.08051 0.41767 1.00000
  H4 H 0.93890 0.41163 0.72198 1.00000
  H5 H 0.06110 0.58837 0.27802 1.00000
  H6 H 0.58824 0.05799 0.71997 1.00000
  H7 H 0.41176 0.94201 0.28003 1.00000
  H8 H 0.56303 0.43796 0.12374 1.00000
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