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SrCu(H4Rh)2

Alexandria ALEX

Alex-ID: agm007257986 · Space group: P-1 (#2)

Basic Information

Formula
SrCu(H4Rh)2
Alex-ID
agm007257986
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.15
ų
Cell a
4.7016
Å
Cell b
4.5861
Å
Cell c
6.6175
Å
α angle
112.17
°
β angle
90.94
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCu(H4Rh)2
Sr
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.2809
eV/atom
Corrected total energy
-49.8414
eV
Raw total energy
-49.8413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1153_spg2

Decomposition

CuH4 Sr3(H6Rh)2 Cu H8Rh3

Computed at

2024-08-14 08:51:33.051379

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: agm007257986).

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 agm007257986
data_agm007257986
_cell_length_a     4.70155
_cell_length_b     4.58614
_cell_length_c     6.61751
_cell_angle_alpha  112.17273
_cell_angle_beta   90.94036
_cell_angle_gamma  119.62321
_cell_volume       111.15372
_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
  Sr1 Sr 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.86220 0.46447 0.36004 1.00000
  H2 H 0.36338 0.00054 0.10677 1.00000
  H3 H 0.92982 0.87863 0.26953 1.00000
  H4 H 0.13780 0.53553 0.63996 1.00000
  H5 H 0.63662 0.99946 0.89323 1.00000
  H6 H 0.07018 0.12137 0.73047 1.00000
  H7 H 0.64850 0.52504 0.87982 1.00000
  H8 H 0.35150 0.47496 0.12018 1.00000
  Rh1 Rh 0.70362 0.42557 0.12227 1.00000
  Rh2 Rh 0.29638 0.57443 0.87773 1.00000
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