Navigation

HEAS Data Platform · Materials Science Database

PrMn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007457719 · Space group: P-1 (#2)

Basic Information

Formula
PrMn(H4Rh)2
Alex-ID
agm007457719
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.73
ų
Cell a
4.6656
Å
Cell b
4.5383
Å
Cell c
6.1862
Å
α angle
68.68
°
β angle
91.67
°
γ angle
61.37
°

Composition

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

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.3022
eV/atom
Corrected total energy
-58.2003
eV
Raw total energy
-58.2003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
2.9437
Total magnetisation
4.2797
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

PrH6Rh MnH2 MnH3Rh2 Mn4H3

Computed at

2024-03-05 22:53:39.365857

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: agm007457719).

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 agm007457719
data_agm007457719
_cell_length_a     4.66557
_cell_length_b     4.53829
_cell_length_c     6.18623
_cell_angle_alpha  68.67587
_cell_angle_beta   91.66573
_cell_angle_gamma  61.36511
_cell_volume       103.72941
_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 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.39387 0.67837 0.28475 1.00000
  H2 H 0.38767 0.75172 0.88782 1.00000
  H3 H 0.60613 0.32163 0.71525 1.00000
  H4 H 0.61233 0.24828 0.11218 1.00000
  H5 H 0.06256 0.84364 0.64243 1.00000
  H6 H 0.93744 0.15636 0.35757 1.00000
  H7 H 0.04569 0.34789 0.71624 1.00000
  H8 H 0.95431 0.65211 0.28376 1.00000
  Rh1 Rh 0.29304 0.42060 0.86380 1.00000
  Rh2 Rh 0.70696 0.57940 0.13620 1.00000
Get direct link