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ErAgH6Pb

Alexandria ALEX

Alex-ID: agm076233339 · Space group: P1 (#1)

Basic Information

Formula
ErAgH6Pb
Alex-ID
agm076233339
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.38
ų
Cell a
5.8038
Å
Cell b
6.7366
Å
Cell c
4.0774
Å
α angle
67.74
°
β angle
50.72
°
γ angle
66.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAgH6Pb
Er
1.00 · 11.1%
Ag
1.00 · 11.1%
H
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2938
eV/atom
Formation energy
-0.0437
eV/atom
Corrected total energy
-30.9537
eV
Raw total energy
-30.9537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.5537
eV
DOS at Fermi level
0.5074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

ErH3 Pb Ag H6Pb

Computed at

2025-06-11 19:11:04

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: agm076233339).

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 agm076233339
data_agm076233339
_cell_length_a     5.80381
_cell_length_b     6.73665
_cell_length_c     4.07743
_cell_angle_alpha  67.74012
_cell_angle_beta   50.71524
_cell_angle_gamma  66.54748
_cell_volume       111.37949
_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 0.71594 0.72121 0.83874 1.00000
  Ag1 Ag 0.29226 0.50090 0.86985 1.00000
  H1 H 0.94850 0.41378 0.08111 1.00000
  H2 H 0.75797 0.81370 0.24111 1.00000
  H3 H 0.82968 0.03173 0.49261 1.00000
  H4 H 0.55841 0.42618 0.98518 1.00000
  H5 H 0.38495 0.01585 0.91802 1.00000
  H6 H 0.22659 0.71141 0.47812 1.00000
  Pb1 Pb 0.03570 0.11526 0.84525 1.00000
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