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Pr2Fe3H8

Alexandria ALEX

Alex-ID: agm007269933 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Fe3H8
Alex-ID
agm007269933
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.59
ų
Cell a
4.2548
Å
Cell b
4.2548
Å
Cell c
8.4590
Å
α angle
80.08
°
β angle
80.08
°
γ angle
66.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Fe3H8
Pr
2.00 · 15.4%
Fe
3.00 · 23.1%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
-0.2043
eV/atom
Corrected total energy
-63.5297
eV
Raw total energy
-63.5297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.7031
Total magnetisation
3.7848
μB

Additional Information

Prototype ID

A2B3C8_163_spg12

Decomposition

PrH3 PrFeH5 Fe

Computed at

2024-02-09 08:28:50

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: agm007269933).

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 agm007269933
data_agm007269933
_cell_length_a     4.25476
_cell_length_b     4.25476
_cell_length_c     8.45897
_cell_angle_alpha  80.07688
_cell_angle_beta   80.07688
_cell_angle_gamma  66.67339
_cell_volume       137.59214
_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
  Pr1 Pr 0.31732 0.31732 0.70110 1.00000
  Pr2 Pr 0.68268 0.68268 0.29890 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.25149 0.74851 0.00000 1.00000
  Fe3 Fe 0.74851 0.25149 0.00000 1.00000
  H1 H 0.58535 0.58535 0.85416 1.00000
  H2 H 0.41465 0.41465 0.14584 1.00000
  H3 H 0.01372 0.01372 0.14152 1.00000
  H4 H 0.98628 0.98628 0.85848 1.00000
  H5 H 0.64268 0.15335 0.42375 1.00000
  H6 H 0.15335 0.64268 0.42375 1.00000
  H7 H 0.84665 0.35732 0.57625 1.00000
  H8 H 0.35732 0.84665 0.57625 1.00000
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