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PmH7Rh2

Alexandria ALEX

Alex-ID: agm003508350 · Space group: Cmmm (#65)

Basic Information

Formula
PmH7Rh2
Alex-ID
agm003508350
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
85.36
ų
Cell a
3.6182
Å
Cell b
5.1746
Å
Cell c
5.1746
Å
α angle
118.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH7Rh2
Pm
1.00 · 10.0%
H
7.00 · 70.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.3907
eV/atom
Corrected total energy
-46.0382
eV
Raw total energy
-46.0382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
1.4256
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C7_257_spg65

Decomposition

PmH5Rh H8Rh3 Rh

Computed at

2022-03-12 21:04:24.473280

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: agm003508350).

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 agm003508350
data_agm003508350
_cell_length_a     3.61823
_cell_length_b     5.17456
_cell_length_c     5.17456
_cell_angle_alpha  118.22498
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       85.36232
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.68673 0.31327 1.00000
  H2 H 0.00000 0.31327 0.68673 1.00000
  H3 H 0.50000 0.04134 0.32501 1.00000
  H4 H 0.50000 0.95866 0.67499 1.00000
  H5 H 0.50000 0.32501 0.04134 1.00000
  H6 H 0.50000 0.67499 0.95866 1.00000
  H7 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.68821 0.31179 1.00000
  Rh2 Rh 0.50000 0.31179 0.68821 1.00000
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