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Fe(H4Pb)2

Alexandria ALEX

Alex-ID: agm006459258 · Space group: Immm (#71)

Basic Information

Formula
Fe(H4Pb)2
Alex-ID
agm006459258
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.90
ų
Cell a
7.7786
Å
Cell b
7.7786
Å
Cell c
7.7786
Å
α angle
153.84
°
β angle
145.95
°
γ angle
43.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(H4Pb)2
Fe
1.00 · 9.1%
H
8.00 · 72.7%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3308
eV/atom
Formation energy
0.2806
eV/atom
Corrected total energy
-38.7109
eV
Raw total energy
-38.7108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
3.4959
Total magnetisation
0.8825
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

H6Pb FeH Pb

Computed at

2025-04-29 23:23:31

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: agm006459258).

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 agm006459258
data_agm006459258
_cell_length_a     7.77857
_cell_length_b     7.77857
_cell_length_c     7.77857
_cell_angle_alpha  153.83621
_cell_angle_beta   145.95188
_cell_angle_gamma  43.43916
_cell_volume       115.89822
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.86081 0.08460 0.77620 1.00000
  H2 H 0.69160 0.91540 0.77620 1.00000
  H3 H 0.23637 0.73637 0.50000 1.00000
  H4 H 0.10386 0.50000 0.60386 1.00000
  H5 H 0.76363 0.26363 0.50000 1.00000
  H6 H 0.30840 0.08460 0.22380 1.00000
  H7 H 0.13919 0.91540 0.22380 1.00000
  H8 H 0.89614 0.50000 0.39614 1.00000
  Pb1 Pb 0.65438 0.65438 0.00000 1.00000
  Pb2 Pb 0.34562 0.34562 0.00000 1.00000
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