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SmCo(H4Rh)2

Alexandria ALEX

Alex-ID: agm007272285 · Space group: P-3 (#147)

Basic Information

Formula
SmCo(H4Rh)2
Alex-ID
agm007272285
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
98.37
ų
Cell a
4.4021
Å
Cell b
4.4035
Å
Cell c
5.8582
Å
α angle
90.08
°
β angle
89.97
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCo(H4Rh)2
Sm
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.2791
eV/atom
Corrected total energy
-55.8171
eV
Raw total energy
-55.8171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
4.9528
Total magnetisation
0.3752
μB

Additional Information

Prototype ID

ABC2D8_1028_spg2

Decomposition

SmH6Rh Rh Co H8Rh3

Computed at

2024-02-10 17:23:10

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: agm007272285).

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 agm007272285
data_agm007272285
_cell_length_a     4.40208
_cell_length_b     4.40350
_cell_length_c     5.85818
_cell_angle_alpha  90.08367
_cell_angle_beta   89.97249
_cell_angle_gamma  119.97180
_cell_volume       98.37216
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72778 0.65469 0.15631 1.00000
  H2 H 0.92714 0.27260 0.15691 1.00000
  H3 H 0.34506 0.07230 0.15667 1.00000
  H4 H 0.27222 0.34531 0.84369 1.00000
  H5 H 0.07286 0.72740 0.84309 1.00000
  H6 H 0.65494 0.92770 0.84333 1.00000
  H7 H 0.66609 0.33309 0.56481 1.00000
  H8 H 0.33391 0.66691 0.43519 1.00000
  Rh1 Rh 0.66665 0.33359 0.84673 1.00000
  Rh2 Rh 0.33335 0.66641 0.15327 1.00000
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