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ErH7Rh4

Alexandria ALEX

Alex-ID: agm007336350 · Space group: P-1 (#2)

Basic Information

Formula
ErH7Rh4
Alex-ID
agm007336350
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.45
ų
Cell a
3.7937
Å
Cell b
5.4197
Å
Cell c
5.8365
Å
α angle
110.08
°
β angle
107.78
°
γ angle
90.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH7Rh4
Er
1.00 · 8.3%
H
7.00 · 58.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.2634
eV/atom
Corrected total energy
-59.8075
eV
Raw total energy
-59.8075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
4.6874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_266_spg2

Decomposition

Er(H2Rh)3 H8Rh3 Rh

Computed at

2024-05-14 01:26:55.452365

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: agm007336350).

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 agm007336350
data_agm007336350
_cell_length_a     3.79365
_cell_length_b     5.41965
_cell_length_c     5.83653
_cell_angle_alpha  110.08185
_cell_angle_beta   107.77743
_cell_angle_gamma  90.50598
_cell_volume       106.45293
_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 0.08070 0.70110 0.22305 1.00000
  H2 H 0.91930 0.29890 0.77695 1.00000
  H3 H 0.20845 0.33566 0.43778 1.00000
  H4 H 0.79155 0.66434 0.56222 1.00000
  H5 H 0.44952 0.70263 0.89760 1.00000
  H6 H 0.50000 0.00000 0.50000 1.00000
  H7 H 0.55048 0.29737 0.10240 1.00000
  Rh1 Rh 0.60523 0.72224 0.22109 1.00000
  Rh2 Rh 0.39477 0.27776 0.77891 1.00000
  Rh3 Rh 0.28463 0.71363 0.57700 1.00000
  Rh4 Rh 0.71537 0.28637 0.42300 1.00000
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