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PmFe2H8Pb

Alexandria ALEX

Alex-ID: agm007474670 · Space group: C2/m (#12)

Basic Information

Formula
PmFe2H8Pb
Alex-ID
agm007474670
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.85
ų
Cell a
4.7088
Å
Cell b
4.7088
Å
Cell c
6.1769
Å
α angle
70.98
°
β angle
70.98
°
γ angle
52.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmFe2H8Pb
Pm
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2083
eV/atom
Formation energy
-0.0861
eV/atom
Corrected total energy
-52.3351
eV
Raw total energy
-52.3351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
4.0758
Total magnetisation
0.1664
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

PmFeH5 FeH Pb H6Pb

Computed at

2024-05-29 08:14:01.688098

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: agm007474670).

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 agm007474670
data_agm007474670
_cell_length_a     4.70883
_cell_length_b     4.70883
_cell_length_c     6.17687
_cell_angle_alpha  70.98012
_cell_angle_beta   70.98012
_cell_angle_gamma  52.98280
_cell_volume       101.84912
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.71419 0.71419 0.85395 1.00000
  Fe2 Fe 0.28581 0.28581 0.14605 1.00000
  H1 H 0.09592 0.09592 0.32975 1.00000
  H2 H 0.30484 0.30484 0.87957 1.00000
  H3 H 0.90408 0.90408 0.67025 1.00000
  H4 H 0.69516 0.69516 0.12043 1.00000
  H5 H 0.46385 0.93211 0.66731 1.00000
  H6 H 0.53615 0.06789 0.33269 1.00000
  H7 H 0.93211 0.46385 0.66731 1.00000
  H8 H 0.06789 0.53615 0.33269 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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