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Rb2Tm(FeH4)3

Alexandria ALEX

Alex-ID: agm006625415 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Tm(FeH4)3
Alex-ID
agm006625415
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.68
ų
Cell a
6.2397
Å
Cell b
6.2397
Å
Cell c
6.2397
Å
α angle
61.01
°
β angle
61.01
°
γ angle
61.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tm(FeH4)3
Rb
2.00 · 11.1%
Tm
1.00 · 5.6%
Fe
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.1714
eV/atom
Corrected total energy
-73.7559
eV
Raw total energy
-73.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6651
Total magnetisation
2.3630
μB

Additional Information

Prototype ID

AB2C3D12_164_spg160

Decomposition

RbH7 Rb3FeH7 TmFeH5 FeH

Computed at

2024-02-26 10:35:03

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: agm006625415).

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 agm006625415
data_agm006625415
_cell_length_a     6.23972
_cell_length_b     6.23972
_cell_length_c     6.23972
_cell_angle_alpha  61.00755
_cell_angle_beta   61.00755
_cell_angle_gamma  61.00755
_cell_volume       175.68131
_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
  Rb1 Rb 0.38942 0.38942 0.38942 1.00000
  Rb2 Rb 0.61058 0.61058 0.61058 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  H1 H 0.70915 0.10192 0.70915 1.00000
  H2 H 0.11165 0.58947 0.11165 1.00000
  H3 H 0.58947 0.11165 0.11165 1.00000
  H4 H 0.10192 0.70915 0.70915 1.00000
  H5 H 0.11165 0.11165 0.58947 1.00000
  H6 H 0.70915 0.70915 0.10192 1.00000
  H7 H 0.29085 0.89808 0.29085 1.00000
  H8 H 0.88835 0.41053 0.88835 1.00000
  H9 H 0.41053 0.88835 0.88835 1.00000
  H10 H 0.89808 0.29085 0.29085 1.00000
  H11 H 0.88835 0.88835 0.41053 1.00000
  H12 H 0.29085 0.29085 0.89808 1.00000
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