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ErTh(H4Rh)2

Alexandria ALEX

Alex-ID: agm007394385 · Space group: C2/m (#12)

Basic Information

Formula
ErTh(H4Rh)2
Alex-ID
agm007394385
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.84
ų
Cell a
4.4334
Å
Cell b
5.1082
Å
Cell c
6.2494
Å
α angle
69.55
°
β angle
69.24
°
γ angle
64.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh(H4Rh)2
Er
1.00 · 8.3%
Th
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.5135
eV/atom
Corrected total energy
-58.7676
eV
Raw total energy
-58.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1153_spg2

Decomposition

ErH3Rh Th4H15 ErH6Rh Th2(H2Rh)3

Computed at

2024-03-05 23:55:13.263287

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: agm007394385).

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 agm007394385
data_agm007394385
_cell_length_a     4.43337
_cell_length_b     5.10817
_cell_length_c     6.24945
_cell_angle_alpha  69.54693
_cell_angle_beta   69.23640
_cell_angle_gamma  64.12918
_cell_volume       115.83896
_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 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  H1 H 0.93915 0.71417 0.40658 1.00000
  H2 H 0.04163 0.62924 0.81179 1.00000
  H3 H 0.06085 0.28583 0.59342 1.00000
  H4 H 0.51883 0.62840 0.81144 1.00000
  H5 H 0.48117 0.37160 0.18856 1.00000
  H6 H 0.53167 0.11175 0.82410 1.00000
  H7 H 0.46833 0.88825 0.17590 1.00000
  H8 H 0.95837 0.37076 0.18821 1.00000
  Rh1 Rh 0.75045 0.85718 0.64199 1.00000
  Rh2 Rh 0.24955 0.14282 0.35801 1.00000
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