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RbTm(H3Au)2

Alexandria ALEX

Alex-ID: agm007728857 · Space group: C2/c (#15)

Basic Information

Formula
RbTm(H3Au)2
Alex-ID
agm007728857
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
281.90
ų
Cell a
6.7976
Å
Cell b
6.7976
Å
Cell c
6.6402
Å
α angle
76.52
°
β angle
76.52
°
γ angle
99.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTm(H3Au)2
Rb
2.00 · 10.0%
Tm
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.3264
eV/atom
Corrected total energy
-69.3933
eV
Raw total energy
-69.3933
eV

Electronic Structure

Indirect band gap
0.6328
eV
Direct band gap
0.6328
eV
DOS at Fermi level
-0.0181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

RbH4Au TmAu3 TmH3

Computed at

2024-02-08 08:46:28

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: agm007728857).

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 agm007728857
data_agm007728857
_cell_length_a     6.79762
_cell_length_b     6.79762
_cell_length_c     6.64016
_cell_angle_alpha  76.52054
_cell_angle_beta   76.52054
_cell_angle_gamma  99.76787
_cell_volume       281.89839
_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 0.16826 0.83174 0.75000 1.00000
  Rb2 Rb 0.83174 0.16826 0.25000 1.00000
  Tm1 Tm 0.57084 0.42916 0.75000 1.00000
  Tm2 Tm 0.42916 0.57084 0.25000 1.00000
  H1 H 0.58903 0.11427 0.67299 1.00000
  H2 H 0.88573 0.41097 0.82701 1.00000
  H3 H 0.41097 0.88573 0.32701 1.00000
  H4 H 0.11427 0.58903 0.17299 1.00000
  H5 H 0.79380 0.75411 0.52930 1.00000
  H6 H 0.24589 0.20620 0.97070 1.00000
  H7 H 0.20620 0.24589 0.47070 1.00000
  H8 H 0.75411 0.79380 0.02930 1.00000
  H9 H 0.39245 0.58208 0.93417 1.00000
  H10 H 0.41792 0.60755 0.56583 1.00000
  H11 H 0.60755 0.41792 0.06583 1.00000
  H12 H 0.58208 0.39245 0.43417 1.00000
  Au1 Au 0.95458 0.67095 0.35183 1.00000
  Au2 Au 0.32905 0.04542 0.14817 1.00000
  Au3 Au 0.04542 0.32905 0.64817 1.00000
  Au4 Au 0.67095 0.95458 0.85183 1.00000
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