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Pr5Fe2SbH

Alexandria ALEX

Alex-ID: agm073033746 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr5Fe2SbH
Alex-ID
agm073033746
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
454.83
ų
Cell a
9.1821
Å
Cell b
9.1821
Å
Cell c
9.1821
Å
α angle
129.04
°
β angle
129.04
°
γ angle
74.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Fe2SbH
Pr
10.00 · 55.6%
Fe
4.00 · 22.2%
Sb
2.00 · 11.1%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-101.3553
eV
Raw total energy
-101.3553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0909
Total magnetisation
4.4804
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Pr5Sb3 PrH2 Pr Fe

Computed at

2024-10-29 01:06:49

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: agm073033746).

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 agm073033746
data_agm073033746
_cell_length_a     9.18214
_cell_length_b     9.18214
_cell_length_c     9.18214
_cell_angle_alpha  129.03968
_cell_angle_beta   129.03968
_cell_angle_gamma  74.94674
_cell_volume       454.83214
_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 0.47889 0.30185 0.50000 1.00000
  Pr2 Pr 0.52111 0.69815 0.50000 1.00000
  Pr3 Pr 0.30185 0.80185 0.82296 1.00000
  Pr4 Pr 0.69815 0.19815 0.17704 1.00000
  Pr5 Pr 0.80185 0.97889 0.50000 1.00000
  Pr6 Pr 0.19815 0.02111 0.50000 1.00000
  Pr7 Pr 0.97889 0.47889 0.17704 1.00000
  Pr8 Pr 0.02111 0.52111 0.82296 1.00000
  Pr9 Pr 0.00000 0.00000 0.00000 1.00000
  Pr10 Pr 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.60525 0.10525 0.71050 1.00000
  Fe2 Fe 0.39475 0.89475 0.28950 1.00000
  Fe3 Fe 0.10525 0.39475 0.50000 1.00000
  Fe4 Fe 0.89475 0.60525 0.50000 1.00000
  Sb1 Sb 0.25000 0.25000 0.00000 1.00000
  Sb2 Sb 0.75000 0.75000 0.00000 1.00000
  H1 H 0.75000 0.25000 0.50000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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