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PaFe2H7

Alexandria ALEX

Alex-ID: agm006209261 · Space group: R-3m (#166)

Basic Information

Formula
PaFe2H7
Alex-ID
agm006209261
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
76.32
ų
Cell a
3.5750
Å
Cell b
3.5749
Å
Cell c
7.1933
Å
α angle
104.34
°
β angle
75.73
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFe2H7
H
7.00 · 70.0%
Fe
2.00 · 20.0%
Pa
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4348
eV/atom
Formation energy
0.1299
eV/atom
Corrected total energy
-47.8033
eV
Raw total energy
-47.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
3.5900
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

FeH PaFeH6

Computed at

2024-02-06 16:53:01

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: agm006209261).

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 agm006209261
data_agm006209261
_cell_length_a     3.57497
_cell_length_b     3.57493
_cell_length_c     7.19330
_cell_angle_alpha  104.33616
_cell_angle_beta   75.72874
_cell_angle_gamma  119.98927
_cell_volume       76.31511
_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
  H1 H 0.04573 0.78780 0.28450 1.00000
  H2 H 0.90070 0.92379 0.70927 1.00000
  H3 H 0.40539 0.42870 0.70952 1.00000
  H4 H 0.04650 0.28191 0.28375 1.00000
  H5 H 0.47336 0.85524 0.49683 1.00000
  H6 H 0.54109 0.28276 0.28415 1.00000
  H7 H 0.89998 0.42945 0.70968 1.00000
  Fe1 Fe 0.39491 0.93442 0.73063 1.00000
  Fe2 Fe 0.55156 0.77728 0.26300 1.00000
  Pa1 Pa 0.97316 0.35605 0.99683 1.00000
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