Navigation

HEAS Data Platform · Materials Science Database

PaFeH6

Alexandria ALEX

Alex-ID: agm005808876 · Space group: Immm (#71)

Basic Information

Formula
PaFeH6
Alex-ID
agm005808876
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
56.68
ų
Cell a
4.2999
Å
Cell b
4.2994
Å
Cell c
4.2990
Å
α angle
60.04
°
β angle
60.04
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFeH6
Pa
1.00 · 12.5%
Fe
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.3397
eV/atom
Corrected total energy
-40.1176
eV
Raw total energy
-40.1176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
3.8896
Total magnetisation
0.6628
μB

Additional Information

Prototype ID

ABC6_388_spg71

Decomposition

PaFeH6

Computed at

2023-07-10 01:11:26.634639

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: agm005808876).

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 agm005808876
data_agm005808876
_cell_length_a     4.29994
_cell_length_b     4.29941
_cell_length_c     4.29904
_cell_angle_alpha  60.03956
_cell_angle_beta   60.04385
_cell_angle_gamma  89.14082
_cell_volume       56.67533
_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
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.64920 0.64793 0.35153 1.00000
  H2 H 0.83045 0.16834 0.71827 1.00000
  H3 H 0.16892 0.83104 0.71767 1.00000
  H4 H 0.16955 0.83166 0.28173 1.00000
  H5 H 0.35080 0.35207 0.64847 1.00000
  H6 H 0.83108 0.16896 0.28233 1.00000
Get direct link