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ErH8Rh3

Alexandria ALEX

Alex-ID: agm007274500 · Space group: C2/m (#12)

Basic Information

Formula
ErH8Rh3
Alex-ID
agm007274500
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.96
ų
Cell a
4.7157
Å
Cell b
5.1958
Å
Cell c
5.2734
Å
α angle
74.00
°
β angle
63.52
°
γ angle
63.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH8Rh3
Er
1.00 · 8.3%
H
8.00 · 66.7%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.2934
eV/atom
Corrected total energy
-56.0558
eV
Raw total energy
-56.0558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
1.8906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_837_spg12

Decomposition

ErH6Rh Er(H2Rh)3 H8Rh3

Computed at

2024-03-16 05:37:59.884740

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: agm007274500).

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 agm007274500
data_agm007274500
_cell_length_a     4.71574
_cell_length_b     5.19578
_cell_length_c     5.27340
_cell_angle_alpha  73.99960
_cell_angle_beta   63.52236
_cell_angle_gamma  63.41175
_cell_volume       102.95633
_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 0.50000 0.50000 1.00000
  H1 H 0.19669 0.87047 0.26025 1.00000
  H2 H 0.99426 0.30207 0.14921 1.00000
  H3 H 0.67513 0.86939 0.26358 1.00000
  H4 H 0.80331 0.12953 0.73975 1.00000
  H5 H 0.00574 0.69793 0.85079 1.00000
  H6 H 0.32487 0.13061 0.73642 1.00000
  H7 H 0.44908 0.69739 0.85319 1.00000
  H8 H 0.55092 0.30261 0.14681 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.38180 0.39460 0.84277 1.00000
  Rh3 Rh 0.61820 0.60540 0.15723 1.00000
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