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PmFe2H7

Alexandria ALEX

Alex-ID: agm006209249 · Space group: P2 (#3)

Basic Information

Formula
PmFe2H7
Alex-ID
agm006209249
Elements
3
Sites
10
Space group
P2 (#3)
Crystal system
monoclinic
Volume
73.20
ų
Cell a
4.6383
Å
Cell b
3.5183
Å
Cell c
7.8870
Å
α angle
116.49
°
β angle
77.94
°
γ angle
139.33
°

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
0.2707
eV/atom
Formation energy
-0.0709
eV/atom
Corrected total energy
-45.0630
eV
Raw total energy
-45.0630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
4.8423
Total magnetisation
2.6464
μB

Additional Information

Prototype ID

AB2C7_578_spg10

Decomposition

FeH PmFeH5 H2

Computed at

2023-12-19 03:57:22

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: agm006209249).

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 agm006209249
data_agm006209249
_cell_length_a     4.63832
_cell_length_b     3.51835
_cell_length_c     7.88698
_cell_angle_alpha  116.49425
_cell_angle_beta   77.94359
_cell_angle_gamma  139.33002
_cell_volume       73.19751
_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 0.02635 0.12750 0.49612 1.00000
  H2 H 0.79046 0.41585 0.56126 1.00000
  H3 H 0.38293 0.49674 0.72732 1.00000
  H4 H 0.14044 0.20217 0.20456 1.00000
  H5 H 0.25503 0.75331 0.43262 1.00000
  H6 H 0.66288 0.31484 0.26634 1.00000
  H7 H 0.90528 0.55187 0.78925 1.00000
  Fe1 Fe 0.33861 0.88588 0.66145 1.00000
  Fe2 Fe 0.70734 0.92492 0.33223 1.00000
  Pm1 Pm 0.02306 0.38430 0.99701 1.00000
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