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PmFe2H7

Alexandria ALEX

Alex-ID: agm006208554 · Space group: Cm (#8)

Basic Information

Formula
PmFe2H7
Alex-ID
agm006208554
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
89.25
ų
Cell a
8.5598
Å
Cell b
8.5358
Å
Cell c
3.0544
Å
α angle
101.44
°
β angle
101.41
°
γ angle
24.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmFe2H7
H
7.00 · 70.0%
Fe
2.00 · 20.0%
Pm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2855
eV/atom
Formation energy
-0.0561
eV/atom
Corrected total energy
-44.9151
eV
Raw total energy
-44.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
4.3921
Total magnetisation
4.5724
μB

Additional Information

Prototype ID

AB2C7_1245_spg8

Decomposition

FeH PmFeH5 H2

Computed at

2024-02-01 08:11:32

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: agm006208554).

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 agm006208554
data_agm006208554
_cell_length_a     8.55975
_cell_length_b     8.53584
_cell_length_c     3.05444
_cell_angle_alpha  101.44461
_cell_angle_beta   101.41469
_cell_angle_gamma  24.10399
_cell_volume       89.25112
_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 0.54033 0.53311 0.85471 1.00000
  H2 H 0.32163 0.75245 0.85512 1.00000
  H3 H 0.77857 0.98163 0.68379 1.00000
  H4 H 0.05993 0.24651 0.43220 1.00000
  H5 H 0.62581 0.81712 0.00801 1.00000
  H6 H 0.18625 0.38196 0.57864 1.00000
  H7 H 0.88247 0.09190 0.30212 1.00000
  Fe1 Fe 0.67994 0.87515 0.56998 1.00000
  Fe2 Fe 0.11622 0.30689 0.99740 1.00000
  Pm1 Pm 0.30885 0.51328 0.21801 1.00000
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