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ErIn2(H4Pd)3

Alexandria ALEX

Alex-ID: agm006567437 · Space group: R-3m (#166)

Basic Information

Formula
ErIn2(H4Pd)3
Alex-ID
agm006567437
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.11
ų
Cell a
6.0812
Å
Cell b
6.0841
Å
Cell c
6.0871
Å
α angle
69.27
°
β angle
69.26
°
γ angle
69.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErIn2(H4Pd)3
Er
1.00 · 5.6%
In
2.00 · 11.1%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.1573
eV/atom
Corrected total energy
-67.3887
eV
Raw total energy
-67.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

InHPd3 ErH3 InPd H2

Computed at

2025-05-27 13:55:35

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: agm006567437).

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 agm006567437
data_agm006567437
_cell_length_a     6.08122
_cell_length_b     6.08412
_cell_length_c     6.08706
_cell_angle_alpha  69.27085
_cell_angle_beta   69.26474
_cell_angle_gamma  69.24049
_cell_volume       190.11238
_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 0.00000 1.00000
  In1 In 0.61575 0.61567 0.61556 1.00000
  In2 In 0.38425 0.38433 0.38444 1.00000
  H1 H 0.91420 0.26476 0.26470 1.00000
  H2 H 0.41451 0.85840 0.85918 1.00000
  H3 H 0.85809 0.41449 0.85945 1.00000
  H4 H 0.26465 0.91395 0.26459 1.00000
  H5 H 0.85848 0.85908 0.41440 1.00000
  H6 H 0.26449 0.26448 0.91358 1.00000
  H7 H 0.08580 0.73524 0.73530 1.00000
  H8 H 0.58549 0.14160 0.14082 1.00000
  H9 H 0.14191 0.58551 0.14055 1.00000
  H10 H 0.73535 0.08605 0.73541 1.00000
  H11 H 0.14152 0.14092 0.58560 1.00000
  H12 H 0.73551 0.73552 0.08642 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
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