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SmMg(H3Rh)2

Alexandria ALEX

Alex-ID: agm007456302 · Space group: C2/c (#15)

Basic Information

Formula
SmMg(H3Rh)2
Alex-ID
agm007456302
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
191.78
ų
Cell a
5.9799
Å
Cell b
5.9799
Å
Cell c
5.6999
Å
α angle
79.01
°
β angle
79.01
°
γ angle
99.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMg(H3Rh)2
Sm
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.4973
eV/atom
Corrected total energy
-90.8639
eV
Raw total energy
-90.8639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

MgH2Rh SmH4Rh

Computed at

2024-03-26 05:49:33.992193

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: agm007456302).

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 agm007456302
data_agm007456302
_cell_length_a     5.97992
_cell_length_b     5.97992
_cell_length_c     5.69991
_cell_angle_alpha  79.01031
_cell_angle_beta   79.01031
_cell_angle_gamma  99.90108
_cell_volume       191.77512
_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 0.83268 0.16732 0.25000 1.00000
  Sm2 Sm 0.16732 0.83268 0.75000 1.00000
  Mg1 Mg 0.39596 0.60404 0.25000 1.00000
  Mg2 Mg 0.60404 0.39596 0.75000 1.00000
  H1 H 0.44616 0.92068 0.36671 1.00000
  H2 H 0.07932 0.55384 0.13329 1.00000
  H3 H 0.55384 0.07932 0.63329 1.00000
  H4 H 0.92068 0.44616 0.86671 1.00000
  H5 H 0.18172 0.18272 0.43319 1.00000
  H6 H 0.81728 0.81828 0.06681 1.00000
  H7 H 0.81828 0.81728 0.56681 1.00000
  H8 H 0.18272 0.18172 0.93319 1.00000
  H9 H 0.52615 0.32275 0.11580 1.00000
  H10 H 0.67725 0.47385 0.38420 1.00000
  H11 H 0.47385 0.67725 0.88420 1.00000
  H12 H 0.32275 0.52615 0.61580 1.00000
  Rh1 Rh 0.07485 0.32005 0.67602 1.00000
  Rh2 Rh 0.67995 0.92515 0.82398 1.00000
  Rh3 Rh 0.92515 0.67995 0.32398 1.00000
  Rh4 Rh 0.32005 0.07485 0.17602 1.00000
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