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ErIn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007694082 · Space group: C2/m (#12)

Basic Information

Formula
ErIn(H3Pd)2
Alex-ID
agm007694082
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.29
ų
Cell a
3.7503
Å
Cell b
5.2962
Å
Cell c
6.8070
Å
α angle
57.70
°
β angle
73.98
°
γ angle
69.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErIn(H3Pd)2
Er
1.00 · 10.0%
In
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.2887
eV/atom
Corrected total energy
-40.0440
eV
Raw total energy
-40.0440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1113
eV
DOS at Fermi level
1.7951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_106_spg2

Decomposition

InHPd3 ErH3 InPd H2

Computed at

2025-05-27 04:28:41

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: agm007694082).

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 agm007694082
data_agm007694082
_cell_length_a     3.75027
_cell_length_b     5.29621
_cell_length_c     6.80699
_cell_angle_alpha  57.69810
_cell_angle_beta   73.98020
_cell_angle_gamma  69.36827
_cell_volume       106.29020
_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 0.50001 0.50000 1.00000
  In1 In 1.00000 0.99999 0.00000 1.00000
  H1 H 0.59617 0.01391 0.78875 1.00000
  H2 H 0.70878 0.42762 0.15403 1.00000
  H3 H 0.13400 0.24640 0.48426 1.00000
  H4 H 0.40380 0.98610 0.21124 1.00000
  H5 H 0.29122 0.57239 0.84597 1.00000
  H6 H 0.86600 0.75360 0.51575 1.00000
  Pd1 Pd 0.78150 0.62881 0.80901 1.00000
  Pd2 Pd 0.21852 0.37116 0.19100 1.00000
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