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Er2Nb(H4Pd)3

Alexandria ALEX

Alex-ID: agm006595029 · Space group: R-3m (#166)

Basic Information

Formula
Er2Nb(H4Pd)3
Alex-ID
agm006595029
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.87
ų
Cell a
6.3447
Å
Cell b
6.3447
Å
Cell c
6.3447
Å
α angle
55.07
°
β angle
55.07
°
γ angle
55.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Nb(H4Pd)3
Er
2.00 · 11.1%
Nb
1.00 · 5.6%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1943
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-78.1604
eV
Raw total energy
-78.1604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

ErH4Pd3 ErH3 NbH2 H4Pd

Computed at

2024-10-14 12:01:00.252000

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: agm006595029).

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 agm006595029
data_agm006595029
_cell_length_a     6.34473
_cell_length_b     6.34473
_cell_length_c     6.34473
_cell_angle_alpha  55.06551
_cell_angle_beta   55.06551
_cell_angle_gamma  55.06551
_cell_volume       159.87322
_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 0.38953 0.38953 0.38953 1.00000
  Er2 Er 0.61047 0.61047 0.61047 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75556 0.15176 0.75556 1.00000
  H2 H 0.15133 0.59165 0.15133 1.00000
  H3 H 0.59165 0.15133 0.15133 1.00000
  H4 H 0.15176 0.75556 0.75556 1.00000
  H5 H 0.15133 0.15133 0.59165 1.00000
  H6 H 0.75556 0.75556 0.15176 1.00000
  H7 H 0.24444 0.84824 0.24444 1.00000
  H8 H 0.84867 0.40835 0.84867 1.00000
  H9 H 0.40835 0.84867 0.84867 1.00000
  H10 H 0.84824 0.24444 0.24444 1.00000
  H11 H 0.84867 0.84867 0.40835 1.00000
  H12 H 0.24444 0.24444 0.84824 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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