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Pm2(H3Rh)3

Alexandria ALEX

Alex-ID: agm006202085 · Space group: P-1 (#2)

Basic Information

Formula
Pm2(H3Rh)3
Alex-ID
agm006202085
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
138.64
ų
Cell a
4.2133
Å
Cell b
9.2915
Å
Cell c
5.4412
Å
α angle
137.07
°
β angle
105.31
°
γ angle
84.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(H3Rh)3
Pm
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.4418
eV/atom
Corrected total energy
-66.8977
eV
Raw total energy
-66.8977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0938
eV
DOS at Fermi level
3.1494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_501_spg2

Decomposition

PmH4Rh PmH5Rh Rh

Computed at

2024-02-02 10:27:35

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: agm006202085).

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 agm006202085
data_agm006202085
_cell_length_a     4.21329
_cell_length_b     9.29154
_cell_length_c     5.44119
_cell_angle_alpha  137.06964
_cell_angle_beta   105.31139
_cell_angle_gamma  84.01429
_cell_volume       138.64232
_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 0.68601 0.76756 0.06339 1.00000
  Pm2 Pm 0.31399 0.23244 0.93661 1.00000
  Rh1 Rh 0.33269 0.72018 0.42345 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.66731 0.27982 0.57655 1.00000
  H1 H 0.26290 0.86522 0.33337 1.00000
  H2 H 0.70199 0.42036 0.50014 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.29801 0.57964 0.49986 1.00000
  H5 H 0.79412 0.76207 0.54207 1.00000
  H6 H 0.20588 0.23793 0.45793 1.00000
  H7 H 0.73710 0.13478 0.66663 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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