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RbTm(AgH3)2

Alexandria ALEX

Alex-ID: agm007831397 · Space group: C2/c (#15)

Basic Information

Formula
RbTm(AgH3)2
Alex-ID
agm007831397
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
284.02
ų
Cell a
6.7474
Å
Cell b
6.7474
Å
Cell c
6.4936
Å
α angle
79.88
°
β angle
100.12
°
γ angle
84.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTm(AgH3)2
Rb
2.00 · 10.0%
Tm
2.00 · 10.0%
Ag
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.2307
eV/atom
Corrected total energy
-65.7739
eV
Raw total energy
-65.7739
eV

Electronic Structure

Indirect band gap
0.9620
eV
Direct band gap
0.9620
eV
DOS at Fermi level
-0.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Rb2AgH3 TmH3 RbH7 Ag

Computed at

2025-05-27 04:51:06

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: agm007831397).

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 agm007831397
data_agm007831397
_cell_length_a     6.74738
_cell_length_b     6.74738
_cell_length_c     6.49363
_cell_angle_alpha  79.87645
_cell_angle_beta   100.12355
_cell_angle_gamma  84.46147
_cell_volume       284.01523
_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 0.85178 0.85178 0.25000 1.00000
  Rb2 Rb 0.14822 0.14822 0.75000 1.00000
  Tm1 Tm 0.42745 0.42745 0.25000 1.00000
  Tm2 Tm 0.57255 0.57255 0.75000 1.00000
  Ag1 Ag 0.10900 0.64041 0.85076 1.00000
  Ag2 Ag 0.64041 0.10900 0.64924 1.00000
  Ag3 Ag 0.89100 0.35959 0.14924 1.00000
  Ag4 Ag 0.35959 0.89100 0.35076 1.00000
  H1 H 0.39767 0.11836 0.19732 1.00000
  H2 H 0.11836 0.39767 0.30268 1.00000
  H3 H 0.60233 0.88164 0.80268 1.00000
  H4 H 0.88164 0.60233 0.69732 1.00000
  H5 H 0.26246 0.74807 0.57582 1.00000
  H6 H 0.74807 0.26246 0.92418 1.00000
  H7 H 0.73754 0.25193 0.42418 1.00000
  H8 H 0.25193 0.73754 0.07582 1.00000
  H9 H 0.64409 0.56949 0.08542 1.00000
  H10 H 0.56949 0.64409 0.41458 1.00000
  H11 H 0.35591 0.43051 0.91458 1.00000
  H12 H 0.43051 0.35591 0.58542 1.00000
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