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PmCu(H2Rh)2

Alexandria ALEX

Alex-ID: agm007494426 · Space group: C2 (#5)

Basic Information

Formula
PmCu(H2Rh)2
Alex-ID
agm007494426
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
85.64
ų
Cell a
4.3895
Å
Cell b
4.3895
Å
Cell c
5.0472
Å
α angle
74.44
°
β angle
74.44
°
γ angle
102.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCu(H2Rh)2
Pm
1.00 · 12.5%
Cu
1.00 · 12.5%
H
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.3709
eV/atom
Corrected total energy
-39.5400
eV
Raw total energy
-39.5400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4965
eV
DOS at Fermi level
1.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_212_spg8

Decomposition

PmH4Rh Rh Cu

Computed at

2024-03-05 10:42:27.569334

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: agm007494426).

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 agm007494426
data_agm007494426
_cell_length_a     4.38946
_cell_length_b     4.38946
_cell_length_c     5.04719
_cell_angle_alpha  74.43918
_cell_angle_beta   74.43918
_cell_angle_gamma  102.74820
_cell_volume       85.64369
_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 0.48226 0.51774 0.50000 1.00000
  Cu1 Cu 0.80376 0.19624 0.00000 1.00000
  H1 H 0.95371 0.37516 0.24354 1.00000
  H2 H 0.99720 0.65955 0.76996 1.00000
  H3 H 0.34045 0.00280 0.23004 1.00000
  H4 H 0.62484 0.04629 0.75646 1.00000
  Rh1 Rh 0.97765 0.02235 0.50000 1.00000
  Rh2 Rh 0.20726 0.79274 0.00000 1.00000
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