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Sm5(HC)2

Alexandria ALEX

Alex-ID: agm007240786 · Space group: C2/c (#15)

Basic Information

Formula
Sm5(HC)2
Alex-ID
agm007240786
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
368.96
ų
Cell a
9.2387
Å
Cell b
9.2387
Å
Cell c
6.7450
Å
α angle
72.68
°
β angle
72.68
°
γ angle
42.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(HC)2
Sm
10.00 · 55.6%
H
4.00 · 22.2%
C
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
-0.1816
eV/atom
Corrected total energy
-100.3580
eV
Raw total energy
-100.3580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
13.5903
Total magnetisation
1.1485
μB

Additional Information

Prototype ID

A2B2C5_263_spg46

Decomposition

SmH2 Sm2C

Computed at

2024-05-11 10:08:14.876735

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: agm007240786).

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 agm007240786
data_agm007240786
_cell_length_a     9.23872
_cell_length_b     9.23872
_cell_length_c     6.74504
_cell_angle_alpha  72.68327
_cell_angle_beta   72.68327
_cell_angle_gamma  42.55586
_cell_volume       368.96321
_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 0.70895 0.86230 0.74436 1.00000
  Sm2 Sm 0.13801 0.29079 0.66567 1.00000
  Sm3 Sm 0.86230 0.70895 0.24436 1.00000
  Sm4 Sm 0.29079 0.13801 0.16567 1.00000
  Sm5 Sm 0.24292 0.55809 0.77835 1.00000
  Sm6 Sm 0.75795 0.44175 0.12723 1.00000
  Sm7 Sm 0.55809 0.24292 0.27835 1.00000
  Sm8 Sm 0.44175 0.75795 0.62723 1.00000
  Sm9 Sm 0.22146 0.78031 0.20118 1.00000
  Sm10 Sm 0.78031 0.22146 0.70118 1.00000
  H1 H 0.04227 0.62609 0.50901 1.00000
  H2 H 0.95568 0.37224 0.40319 1.00000
  H3 H 0.62609 0.04227 0.00901 1.00000
  H4 H 0.37224 0.95568 0.90319 1.00000
  C1 C 0.00048 0.50002 0.95490 1.00000
  C2 C 0.50002 0.00048 0.45490 1.00000
  C3 C 0.50061 0.50007 0.95210 1.00000
  C4 C 0.50007 0.50061 0.45210 1.00000
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