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ErCr(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306830 · Space group: P-1 (#2)

Basic Information

Formula
ErCr(H4Pd)2
Alex-ID
agm007306830
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.55
ų
Cell a
4.2288
Å
Cell b
4.5219
Å
Cell c
6.3398
Å
α angle
82.86
°
β angle
81.38
°
γ angle
65.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCr(H4Pd)2
Er
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-52.7114
eV
Raw total energy
-52.7114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
2.0469
Total magnetisation
3.1980
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

ErH4Pd3 H4Pd ErH3 CrH

Computed at

2025-05-27 07:01:14

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: agm007306830).

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 agm007306830
data_agm007306830
_cell_length_a     4.22881
_cell_length_b     4.52187
_cell_length_c     6.33977
_cell_angle_alpha  82.85950
_cell_angle_beta   81.38019
_cell_angle_gamma  65.19283
_cell_volume       108.54535
_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 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.93252 0.74898 0.23514 1.00000
  H2 H 0.73895 0.43142 0.07831 1.00000
  H3 H 0.27343 0.03793 0.17285 1.00000
  H4 H 0.06748 0.25102 0.76487 1.00000
  H5 H 0.26105 0.56858 0.92169 1.00000
  H6 H 0.72657 0.96207 0.82715 1.00000
  H7 H 0.59883 0.72453 0.54474 1.00000
  H8 H 0.40117 0.27547 0.45526 1.00000
  Pd1 Pd 0.66020 0.59968 0.80264 1.00000
  Pd2 Pd 0.33980 0.40032 0.19736 1.00000
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