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PrFe(H4Rh)2

Alexandria ALEX

Alex-ID: agm007457760 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
PrFe(H4Rh)2
Alex-ID
agm007457760
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
107.87
ų
Cell a
4.6392
Å
Cell b
5.4568
Å
Cell c
4.3072
Å
α angle
85.50
°
β angle
86.74
°
γ angle
83.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrFe(H4Rh)2
Pr
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-0.2609
eV/atom
Corrected total energy
-56.9979
eV
Raw total energy
-56.9979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
4.7159
Total magnetisation
1.5076
μB

Additional Information

Prototype ID

ABC2D8_401_spg2

Decomposition

FeH3Rh2 FeH PrH6Rh

Computed at

2024-03-26 08:28:07.211518

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: agm007457760).

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 agm007457760
data_agm007457760
_cell_length_a     4.63925
_cell_length_b     5.45680
_cell_length_c     4.30722
_cell_angle_alpha  85.49732
_cell_angle_beta   86.74189
_cell_angle_gamma  83.45564
_cell_volume       107.86792
_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 0.79899 0.49858 0.55230 1.00000
  Fe1 Fe 0.79911 0.99846 0.05238 1.00000
  H1 H 0.58737 0.14549 0.78117 1.00000
  H2 H 0.34011 0.46205 0.28450 1.00000
  H3 H 0.01073 0.85180 0.32383 1.00000
  H4 H 0.25779 0.53514 0.82012 1.00000
  H5 H 0.48351 0.98658 0.28946 1.00000
  H6 H 0.11461 0.01062 0.81513 1.00000
  H7 H 0.89738 0.28198 0.09774 1.00000
  H8 H 0.70064 0.71501 0.00699 1.00000
  Rh1 Rh 0.32735 0.75242 0.09086 1.00000
  Rh2 Rh 0.27059 0.24470 0.01377 1.00000
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