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PrAl(H4Rh)2

Alexandria ALEX

Alex-ID: agm007449306 · Space group: C2 (#5)

Basic Information

Formula
PrAl(H4Rh)2
Alex-ID
agm007449306
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
103.74
ų
Cell a
4.5157
Å
Cell b
4.5157
Å
Cell c
7.8667
Å
α angle
55.19
°
β angle
55.19
°
γ angle
58.93
°

Composition

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

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.3987
eV/atom
Corrected total energy
-53.9348
eV
Raw total energy
-53.9348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3657
eV
DOS at Fermi level
1.0817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

PrH6Rh H2 AlRh

Computed at

2024-10-15 10:47:12.045934

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: agm007449306).

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 agm007449306
data_agm007449306
_cell_length_a     4.51572
_cell_length_b     4.51572
_cell_length_c     7.86666
_cell_angle_alpha  55.18808
_cell_angle_beta   55.18808
_cell_angle_gamma  58.92500
_cell_volume       103.73780
_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 0.97931 0.02069 0.50000 1.00000
  Al1 Al 0.96238 0.03762 0.00000 1.00000
  H1 H 0.38485 0.40834 0.67669 1.00000
  H2 H 0.34133 0.07774 0.09822 1.00000
  H3 H 0.59166 0.61515 0.32331 1.00000
  H4 H 0.92226 0.65867 0.90178 1.00000
  H5 H 0.62923 0.13389 0.27547 1.00000
  H6 H 0.36331 0.93848 0.67239 1.00000
  H7 H 0.06152 0.63669 0.32761 1.00000
  H8 H 0.86611 0.37077 0.72453 1.00000
  Rh1 Rh 0.50896 0.61088 0.14255 1.00000
  Rh2 Rh 0.38912 0.49104 0.85745 1.00000
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