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PmSm(H3Rh)2

Alexandria ALEX

Alex-ID: agm007709698 · Space group: C2/c (#15)

Basic Information

Formula
PmSm(H3Rh)2
Alex-ID
agm007709698
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.32
ų
Cell a
6.1048
Å
Cell b
6.1048
Å
Cell c
6.4381
Å
α angle
77.52
°
β angle
77.52
°
γ angle
102.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm(H3Rh)2
Pm
2.00 · 10.0%
Sm
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.6113
eV/atom
Corrected total energy
-99.4577
eV
Raw total energy
-99.4577
eV

Electronic Structure

Indirect band gap
0.0309
eV
Direct band gap
0.0309
eV
DOS at Fermi level
0.9841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

PmH3Rh SmH3Rh

Computed at

2024-05-09 21:32:43.646544

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: agm007709698).

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 agm007709698
data_agm007709698
_cell_length_a     6.10482
_cell_length_b     6.10482
_cell_length_c     6.43811
_cell_angle_alpha  77.52376
_cell_angle_beta   77.52376
_cell_angle_gamma  102.10249
_cell_volume       220.31884
_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
  Pm1 Pm 0.84432 0.15568 0.75000 1.00000
  Pm2 Pm 0.15568 0.84432 0.25000 1.00000
  Sm1 Sm 0.40295 0.59705 0.75000 1.00000
  Sm2 Sm 0.59705 0.40295 0.25000 1.00000
  H1 H 0.42909 0.92690 0.88735 1.00000
  H2 H 0.07310 0.57091 0.61265 1.00000
  H3 H 0.57091 0.07310 0.11265 1.00000
  H4 H 0.92690 0.42909 0.38735 1.00000
  H5 H 0.17028 0.20274 0.97844 1.00000
  H6 H 0.79726 0.82972 0.52156 1.00000
  H7 H 0.82972 0.79726 0.02156 1.00000
  H8 H 0.20274 0.17028 0.47844 1.00000
  H9 H 0.54805 0.31092 0.62574 1.00000
  H10 H 0.68908 0.45195 0.87426 1.00000
  H11 H 0.45195 0.68908 0.37426 1.00000
  H12 H 0.31092 0.54805 0.12574 1.00000
  Rh1 Rh 0.06854 0.31867 0.18938 1.00000
  Rh2 Rh 0.68133 0.93146 0.31062 1.00000
  Rh3 Rh 0.93146 0.68133 0.81062 1.00000
  Rh4 Rh 0.31867 0.06854 0.68938 1.00000
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