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RbTm2H7

Alexandria ALEX

Alex-ID: agm006201815 · Space group: Immm (#71)

Basic Information

Formula
RbTm2H7
Alex-ID
agm006201815
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
116.22
ų
Cell a
6.8822
Å
Cell b
5.3168
Å
Cell c
6.8821
Å
α angle
112.70
°
β angle
30.23
°
γ angle
112.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTm2H7
H
7.00 · 70.0%
Tm
2.00 · 20.0%
Rb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.5349
eV/atom
Corrected total energy
-37.9382
eV
Raw total energy
-37.9382
eV

Electronic Structure

Indirect band gap
1.4541
eV
Direct band gap
1.8250
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_877_spg1

Decomposition

TmH3 RbH

Computed at

2023-12-02 10:14:17

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: agm006201815).

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 agm006201815
data_agm006201815
_cell_length_a     6.88222
_cell_length_b     5.31681
_cell_length_c     6.88210
_cell_angle_alpha  112.70410
_cell_angle_beta   30.23222
_cell_angle_gamma  112.70349
_cell_volume       116.22121
_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 0.14670 0.81444 0.17022 1.00000
  H2 H 0.79985 0.89704 0.82348 1.00000
  H3 H 0.65065 0.53434 0.67438 1.00000
  H4 H 0.14687 0.24407 0.17039 1.00000
  H5 H 0.47324 0.85561 0.49681 1.00000
  H6 H 0.29583 0.17767 0.31926 1.00000
  H7 H 0.79954 0.46728 0.82316 1.00000
  Tm1 Tm 0.67492 0.05703 0.69850 1.00000
  Tm2 Tm 0.27155 0.65414 0.29514 1.00000
  Rb1 Rb 0.97324 0.35577 0.99681 1.00000
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