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RbLa(H3Rh)2

Alexandria ALEX

Alex-ID: agm007759856 · Space group: P-1 (#2)

Basic Information

Formula
RbLa(H3Rh)2
Alex-ID
agm007759856
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
310.68
ų
Cell a
5.0941
Å
Cell b
7.1318
Å
Cell c
9.4156
Å
α angle
110.36
°
β angle
104.30
°
γ angle
86.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLa(H3Rh)2
Rb
2.00 · 10.0%
La
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.4237
eV/atom
Corrected total energy
-88.5475
eV
Raw total energy
-88.5475
eV

Electronic Structure

Indirect band gap
1.1826
eV
Direct band gap
1.2290
eV
DOS at Fermi level
-0.0182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2608_spg2

Decomposition

Rb3H6Rh LaH4Rh Rb3H9Rh2 LaRh3

Computed at

2024-03-16 01:45:00.156294

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: agm007759856).

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 agm007759856
data_agm007759856
_cell_length_a     5.09411
_cell_length_b     7.13176
_cell_length_c     9.41558
_cell_angle_alpha  110.35894
_cell_angle_beta   104.29839
_cell_angle_gamma  86.31031
_cell_volume       310.67733
_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 0.89940 0.47535 0.19934 1.00000
  Rb2 Rb 0.10060 0.52465 0.80066 1.00000
  La1 La 0.39922 0.02054 0.28702 1.00000
  La2 La 0.60078 0.97946 0.71298 1.00000
  H1 H 0.73082 0.48063 0.48910 1.00000
  H2 H 0.49547 0.17626 0.08493 1.00000
  H3 H 0.26918 0.51937 0.51090 1.00000
  H4 H 0.50453 0.82374 0.91507 1.00000
  H5 H 0.67732 0.78588 0.40374 1.00000
  H6 H 0.92124 0.11096 0.26092 1.00000
  H7 H 0.32268 0.21412 0.59626 1.00000
  H8 H 0.07876 0.88904 0.73908 1.00000
  H9 H 0.23841 0.81271 0.42091 1.00000
  H10 H 0.95644 0.80290 0.11216 1.00000
  H11 H 0.76159 0.18729 0.57909 1.00000
  H12 H 0.04356 0.19710 0.88784 1.00000
  Rh1 Rh 0.26703 0.02673 0.90616 1.00000
  Rh2 Rh 0.51592 0.33443 0.53819 1.00000
  Rh3 Rh 0.73297 0.97327 0.09384 1.00000
  Rh4 Rh 0.48408 0.66557 0.46181 1.00000
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