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ErGa2H8Rh

Alexandria ALEX

Alex-ID: agm007226979 · Space group: P-1 (#2)

Basic Information

Formula
ErGa2H8Rh
Alex-ID
agm007226979
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.29
ų
Cell a
4.2207
Å
Cell b
5.7207
Å
Cell c
5.9259
Å
α angle
108.17
°
β angle
94.43
°
γ angle
112.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGa2H8Rh
Er
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1818
eV/atom
Formation energy
-0.1957
eV/atom
Corrected total energy
-46.2396
eV
Raw total energy
-46.2396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2988
eV
DOS at Fermi level
0.4887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_41_spg12

Decomposition

Ga17Rh10 GaH9 ErH3 H2

Computed at

2024-03-21 09:43:08.606846

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: agm007226979).

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 agm007226979
data_agm007226979
_cell_length_a     4.22072
_cell_length_b     5.72071
_cell_length_c     5.92587
_cell_angle_alpha  108.17059
_cell_angle_beta   94.42872
_cell_angle_gamma  112.61325
_cell_volume       122.28573
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.37256 0.62904 0.69313 1.00000
  Ga2 Ga 0.62744 0.37096 0.30687 1.00000
  H1 H 0.28128 0.95277 0.17369 1.00000
  H2 H 0.28931 0.23700 0.91574 1.00000
  H3 H 0.97378 0.25016 0.23109 1.00000
  H4 H 0.71872 0.04723 0.82631 1.00000
  H5 H 0.71069 0.76300 0.08426 1.00000
  H6 H 0.02622 0.74984 0.76891 1.00000
  H7 H 0.61302 0.20362 0.52807 1.00000
  H8 H 0.38698 0.79638 0.47193 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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