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PrCr(H4Rh)2

Alexandria ALEX

Alex-ID: agm007305783 · Space group: P-1 (#2)

Basic Information

Formula
PrCr(H4Rh)2
Alex-ID
agm007305783
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.52
ų
Cell a
4.1400
Å
Cell b
4.8134
Å
Cell c
6.4142
Å
α angle
97.84
°
β angle
87.71
°
γ angle
120.07
°

Composition

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

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.2047
eV/atom
Corrected total energy
-57.4848
eV
Raw total energy
-57.4848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
3.5588
Total magnetisation
2.6273
μB

Additional Information

Prototype ID

ABC2D8_188_spg12

Decomposition

CrHRh CrH PrH6Rh H8Rh3

Computed at

2024-03-16 02:50:29.873992

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: agm007305783).

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 agm007305783
data_agm007305783
_cell_length_a     4.14004
_cell_length_b     4.81337
_cell_length_c     6.41415
_cell_angle_alpha  97.84073
_cell_angle_beta   87.70902
_cell_angle_gamma  120.07490
_cell_volume       109.51608
_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 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.08208 0.75923 0.79583 1.00000
  H2 H 0.51529 0.34928 0.10994 1.00000
  H3 H 0.73807 0.07157 0.81699 1.00000
  H4 H 0.91792 0.24077 0.20417 1.00000
  H5 H 0.48471 0.65072 0.89006 1.00000
  H6 H 0.26193 0.92843 0.18301 1.00000
  H7 H 0.31026 0.64346 0.43104 1.00000
  H8 H 0.68974 0.35654 0.56896 1.00000
  Rh1 Rh 0.34156 0.61152 0.16887 1.00000
  Rh2 Rh 0.65844 0.38848 0.83113 1.00000
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