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ErGaH6Rh

Alexandria ALEX

Alex-ID: agm006971287 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ErGaH6Rh
Alex-ID
agm006971287
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
85.42
ų
Cell a
4.9618
Å
Cell b
4.9618
Å
Cell c
4.4711
Å
α angle
105.03
°
β angle
74.97
°
γ angle
125.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGaH6Rh
Er
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.2979
eV/atom
Corrected total energy
-37.0630
eV
Raw total energy
-37.0630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_78_spg1

Decomposition

Ga17Rh10 ErH3 ErH6Rh H2

Computed at

2025-05-27 02:10:00

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: agm006971287).

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 agm006971287
data_agm006971287
_cell_length_a     4.96182
_cell_length_b     4.96182
_cell_length_c     4.47113
_cell_angle_alpha  105.02943
_cell_angle_beta   74.97057
_cell_angle_gamma  125.79323
_cell_volume       85.41514
_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 0.96665 0.03335 0.81575 1.00000
  Ga1 Ga 0.26628 0.73372 0.18610 1.00000
  H1 H 0.99450 0.52111 0.78704 1.00000
  H2 H 0.84146 0.64247 0.35605 1.00000
  H3 H 0.35753 0.15854 0.35605 1.00000
  H4 H 0.89577 0.10423 0.34564 1.00000
  H5 H 0.47889 0.00550 0.78704 1.00000
  H6 H 0.51818 0.48182 0.82352 1.00000
  Rh1 Rh 0.69531 0.30469 0.54611 1.00000
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