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SmH7C2

Alexandria ALEX

Alex-ID: agm006201549 · Space group: P1 (#1)

Basic Information

Formula
SmH7C2
Alex-ID
agm006201549
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.59
ų
Cell a
9.1864
Å
Cell b
9.5175
Å
Cell c
8.5875
Å
α angle
157.04
°
β angle
42.29
°
γ angle
116.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Sm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.3160
eV/atom
Corrected total energy
-49.0095
eV
Raw total energy
-49.0095
eV

Electronic Structure

Indirect band gap
3.3431
eV
Direct band gap
3.3699
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_946_spg8

Decomposition

H4C SmH2 C

Computed at

2023-10-28 06:10:01

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: agm006201549).

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 agm006201549
data_agm006201549
_cell_length_a     9.18643
_cell_length_b     9.51753
_cell_length_c     8.58748
_cell_angle_alpha  157.03810
_cell_angle_beta   42.29059
_cell_angle_gamma  116.61503
_cell_volume       90.59355
_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
  H1 H 0.80068 0.73420 0.29049 1.00000
  H2 H 0.75824 0.00465 0.91087 1.00000
  H3 H 0.09600 0.12232 0.99708 1.00000
  H4 H 0.32485 0.02687 0.05890 1.00000
  H5 H 0.75636 0.27713 0.49270 1.00000
  H6 H 0.98596 0.89021 0.26207 1.00000
  H7 H 0.57284 0.98546 0.38413 1.00000
  C1 C 0.12024 0.43261 0.73537 1.00000
  C2 C 0.72453 0.57968 0.76057 1.00000
  Sm1 Sm 0.09269 0.00426 0.57597 1.00000
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