Sm2(H2Rh)3

Alexandria ALEX

Alex-ID: agm006356909 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sm2(H2Rh)3

Alex-ID

agm006356909

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

247.36

Å³

Cell a

4.6227

Cell b

5.7976

Cell c

9.2427

α angle

91.17

β angle

87.22

γ angle

90.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm2(H2Rh)3

4.00 · 18.2%

12.00 · 54.5%

6.00 · 27.3%

Energy & Stability

Energy above hull

0.1161

eV/atom

Formation energy

-0.4951

eV/atom

Corrected total energy

-112.7719

Raw total energy

-112.7719

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0335

DOS at Fermi level

8.3737

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_737_spg2

Decomposition

SmH3Rh Rh

Computed at

2024-02-24 17:08:59

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: agm006356909).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006356909
data_agm006356909
_cell_length_a     4.62274
_cell_length_b     5.79764
_cell_length_c     9.24268
_cell_angle_alpha  91.17132
_cell_angle_beta   87.22335
_cell_angle_gamma  90.46615
_cell_volume       247.36418
_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 0.74202 0.74495 0.93672 1.00000
  Sm2 Sm 0.24912 0.23199 0.44375 1.00000
  Sm3 Sm 0.25798 0.25505 0.06328 1.00000
  Sm4 Sm 0.75088 0.76801 0.55625 1.00000
  H1 H 0.04697 0.22667 0.82206 1.00000
  H2 H 0.26773 0.58297 0.93689 1.00000
  H3 H 0.25784 0.92523 0.93366 1.00000
  H4 H 0.75014 0.10422 0.42542 1.00000
  H5 H 0.01000 0.56600 0.37189 1.00000
  H6 H 0.49716 0.58459 0.37330 1.00000
  H7 H 0.95303 0.77333 0.17794 1.00000
  H8 H 0.73227 0.41703 0.06311 1.00000
  H9 H 0.74216 0.07477 0.06634 1.00000
  H10 H 0.24986 0.89578 0.57458 1.00000
  H11 H 0.99000 0.43400 0.62811 1.00000
  H12 H 0.50284 0.41541 0.62670 1.00000
  Rh1 Rh 0.73805 0.22672 0.70917 1.00000
  Rh2 Rh 0.23354 0.49249 0.76433 1.00000
  Rh3 Rh 0.23856 0.96375 0.75387 1.00000
  Rh4 Rh 0.76144 0.03625 0.24613 1.00000
  Rh5 Rh 0.26195 0.77328 0.29083 1.00000
  Rh6 Rh 0.76646 0.50751 0.23567 1.00000

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