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ErH6PdPt2

Alexandria ALEX

Alex-ID: agm007961908 · Space group: C2/c (#15)

Basic Information

Formula
ErH6PdPt2
Alex-ID
agm007961908
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
193.67
ų
Cell a
6.4110
Å
Cell b
6.4110
Å
Cell c
5.2074
Å
α angle
83.37
°
β angle
83.37
°
γ angle
112.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH6PdPt2
Er
2.00 · 10.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.3502
eV/atom
Corrected total energy
-89.7436
eV
Raw total energy
-89.7436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_576_spg63

Decomposition

ErH3Pt Er(HPd)4 ErHPt3 Er(H3Pt)4

Computed at

2024-03-05 17:54:47.096614

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: agm007961908).

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 agm007961908
data_agm007961908
_cell_length_a     6.41104
_cell_length_b     6.41104
_cell_length_c     5.20737
_cell_angle_alpha  83.36938
_cell_angle_beta   83.36938
_cell_angle_gamma  112.33299
_cell_volume       193.67205
_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 0.83441 0.16559 0.25000 1.00000
  Er2 Er 0.16559 0.83441 0.75000 1.00000
  H1 H 0.40299 0.95845 0.34915 1.00000
  H2 H 0.04155 0.59701 0.15085 1.00000
  H3 H 0.59701 0.04155 0.65085 1.00000
  H4 H 0.95845 0.40299 0.84915 1.00000
  H5 H 0.23939 0.34888 0.30365 1.00000
  H6 H 0.65112 0.76061 0.19635 1.00000
  H7 H 0.76061 0.65112 0.69635 1.00000
  H8 H 0.34888 0.23939 0.80365 1.00000
  H9 H 0.56600 0.31236 0.09761 1.00000
  H10 H 0.68764 0.43400 0.40239 1.00000
  H11 H 0.43400 0.68764 0.90239 1.00000
  H12 H 0.31236 0.56600 0.59761 1.00000
  Pd1 Pd 0.32746 0.67254 0.25000 1.00000
  Pd2 Pd 0.67254 0.32746 0.75000 1.00000
  Pt1 Pt 0.11685 0.28262 0.67567 1.00000
  Pt2 Pt 0.71738 0.88315 0.82433 1.00000
  Pt3 Pt 0.88315 0.71738 0.32433 1.00000
  Pt4 Pt 0.28262 0.11685 0.17567 1.00000
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