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Er2(H3Rh)3

Alexandria ALEX

Alex-ID: agm006202076 · Space group: C2/m (#12)

Basic Information

Formula
Er2(H3Rh)3
Alex-ID
agm006202076
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.63
ų
Cell a
9.0627
Å
Cell b
3.6393
Å
Cell c
5.4821
Å
α angle
109.08
°
β angle
58.51
°
γ angle
101.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(H3Rh)3
Er
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-0.3883
eV/atom
Corrected total energy
-65.7733
eV
Raw total energy
-65.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1397
eV
DOS at Fermi level
4.2344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_809_spg12

Decomposition

ErH6Rh Er(H2Rh)3 ErH3Rh

Computed at

2024-02-02 09:28:07

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: agm006202076).

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 agm006202076
data_agm006202076
_cell_length_a     9.06273
_cell_length_b     3.63927
_cell_length_c     5.48208
_cell_angle_alpha  109.08242
_cell_angle_beta   58.51132
_cell_angle_gamma  101.36354
_cell_volume       145.63343
_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 0.28508 0.58813 0.89568 1.00000
  Er2 Er 0.71492 0.41187 0.10432 1.00000
  Rh1 Rh 0.40734 0.87252 0.33491 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.59266 0.12748 0.66509 1.00000
  H1 H 0.59657 0.59723 0.60263 1.00000
  H2 H 0.80872 0.07420 0.33920 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.19128 0.92580 0.66080 1.00000
  H5 H 0.88434 0.85545 0.82018 1.00000
  H6 H 0.11566 0.14455 0.17982 1.00000
  H7 H 0.40343 0.40277 0.39737 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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