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ErH6Rh5

Alexandria ALEX

Alex-ID: agm007339652 · Space group: C2/m (#12)

Basic Information

Formula
ErH6Rh5
Alex-ID
agm007339652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.61
ų
Cell a
5.7612
Å
Cell b
5.7612
Å
Cell c
5.6134
Å
α angle
63.53
°
β angle
63.53
°
γ angle
45.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH6Rh5
Er
1.00 · 8.3%
H
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.2400
eV/atom
Corrected total energy
-63.6390
eV
Raw total energy
-63.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0424
eV
DOS at Fermi level
6.2891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_72_spg12

Decomposition

Er(H2Rh)3 Rh

Computed at

2024-03-05 18:38:06.500396

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: agm007339652).

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 agm007339652
data_agm007339652
_cell_length_a     5.76121
_cell_length_b     5.76121
_cell_length_c     5.61341
_cell_angle_alpha  63.53256
_cell_angle_beta   63.53256
_cell_angle_gamma  45.10899
_cell_volume       115.60833
_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 0.00000 1.00000
  H1 H 0.40854 0.40854 0.20835 1.00000
  H2 H 0.16716 0.60567 0.75896 1.00000
  H3 H 0.60567 0.16716 0.75896 1.00000
  H4 H 0.39433 0.83284 0.24104 1.00000
  H5 H 0.83284 0.39433 0.24104 1.00000
  H6 H 0.59146 0.59146 0.79165 1.00000
  Rh1 Rh 0.31051 0.31051 0.56498 1.00000
  Rh2 Rh 0.71428 0.71428 0.90784 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.28572 0.28572 0.09216 1.00000
  Rh5 Rh 0.68949 0.68949 0.43502 1.00000
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