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ErH4Pd2Rh

Alexandria ALEX

Alex-ID: agm004852002 · Space group: I-42m (#121)

Basic Information

Formula
ErH4Pd2Rh
Alex-ID
agm004852002
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
84.10
ų
Cell a
4.3292
Å
Cell b
4.3292
Å
Cell c
5.4249
Å
α angle
113.30
°
β angle
113.30
°
γ angle
90.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH4Pd2Rh
Er
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.4863
eV/atom
Corrected total energy
-39.1490
eV
Raw total energy
-39.1490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
2.7794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

Er(H2Rh)3 Er3H2Pd9 ErH6Rh HPd

Computed at

2022-07-14 08:53:07.512841

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: agm004852002).

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 agm004852002
data_agm004852002
_cell_length_a     4.32918
_cell_length_b     4.32918
_cell_length_c     5.42493
_cell_angle_alpha  113.30340
_cell_angle_beta   113.30340
_cell_angle_gamma  90.48940
_cell_volume       84.10356
_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 0.00036 0.00036 0.00072 1.00000
  H1 H 0.54537 0.54537 0.70982 1.00000
  H2 H 0.45182 0.83612 0.28794 1.00000
  H3 H 0.83612 0.45182 0.28794 1.00000
  H4 H 0.16445 0.16445 0.70982 1.00000
  Pd1 Pd 0.75088 0.25088 0.50176 1.00000
  Pd2 Pd 0.25088 0.75088 0.50176 1.00000
  Rh1 Rh 0.50041 0.50041 0.00083 1.00000
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