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Sm2H5C2

Alexandria ALEX

Alex-ID: agm007338974 · Space group: Pm (#6)

Basic Information

Formula
Sm2H5C2
Alex-ID
agm007338974
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
97.84
ų
Cell a
3.7149
Å
Cell b
3.8810
Å
Cell c
6.8760
Å
α angle
99.28
°
β angle
90.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2H5C2
Sm
2.00 · 22.2%
H
5.00 · 55.6%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4769
eV/atom
Formation energy
-0.0754
eV/atom
Corrected total energy
-44.7725
eV
Raw total energy
-44.7725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_999_spg1

Decomposition

H4C SmH2 C

Computed at

2024-02-10 13:49:10

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: agm007338974).

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 agm007338974
data_agm007338974
_cell_length_a     3.71495
_cell_length_b     3.88096
_cell_length_c     6.87603
_cell_angle_alpha  99.28072
_cell_angle_beta   90.00251
_cell_angle_gamma  89.97304
_cell_volume       97.83802
_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 0.00015 0.96345 0.99445 1.00000
  Sm2 Sm 0.49990 0.17312 0.49062 1.00000
  H1 H 0.23450 0.56732 0.73440 1.00000
  H2 H 0.75869 0.53819 0.24037 1.00000
  H3 H 0.99955 0.60551 0.47941 1.00000
  H4 H 0.76512 0.56723 0.73459 1.00000
  H5 H 0.24169 0.53650 0.24056 1.00000
  C1 C 0.00000 0.38161 0.75902 1.00000
  C2 C 0.00039 0.66705 0.32657 1.00000
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