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PrCo(H4Rh)2

Alexandria ALEX

Alex-ID: agm007457799 · Space group: C2 (#5)

Basic Information

Formula
PrCo(H4Rh)2
Alex-ID
agm007457799
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
100.81
ų
Cell a
4.2888
Å
Cell b
4.2888
Å
Cell c
6.1723
Å
α angle
87.64
°
β angle
87.64
°
γ angle
62.75
°

Composition

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

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.2452
eV/atom
Corrected total energy
-55.4709
eV
Raw total energy
-55.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
4.5097
Total magnetisation
0.0093
μB

Additional Information

Prototype ID

ABC2D8_249_spg5

Decomposition

PrH6Rh PrH5Rh Co H8Rh3

Computed at

2024-02-09 00:12:40

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: agm007457799).

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 agm007457799
data_agm007457799
_cell_length_a     4.28882
_cell_length_b     4.28882
_cell_length_c     6.17232
_cell_angle_alpha  87.63525
_cell_angle_beta   87.63525
_cell_angle_gamma  62.74799
_cell_volume       100.81368
_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 0.05260 0.94740 0.50000 1.00000
  Co1 Co 0.06085 0.93915 0.00000 1.00000
  H1 H 0.71867 0.62530 0.41974 1.00000
  H2 H 0.78973 0.84187 0.86948 1.00000
  H3 H 0.37470 0.28133 0.58026 1.00000
  H4 H 0.15813 0.21027 0.13052 1.00000
  H5 H 0.37738 0.71564 0.83037 1.00000
  H6 H 0.70540 0.16057 0.15992 1.00000
  H7 H 0.83943 0.29460 0.84008 1.00000
  H8 H 0.28436 0.62262 0.16963 1.00000
  Rh1 Rh 0.42234 0.28355 0.84784 1.00000
  Rh2 Rh 0.71645 0.57766 0.15216 1.00000
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