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Sm6H2C3O

Alexandria ALEX

Alex-ID: agm084569809 · Space group: C2/m (#12)

Basic Information

Formula
Sm6H2C3O
Alex-ID
agm084569809
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.31
ų
Cell a
8.1175
Å
Cell b
8.1175
Å
Cell c
7.3077
Å
α angle
77.99
°
β angle
102.01
°
γ angle
153.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6H2C3O
Sm
6.00 · 50.0%
H
2.00 · 16.7%
C
3.00 · 25.0%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.8360
eV/atom
Corrected total energy
-77.4819
eV
Raw total energy
-76.7796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0564
eV
DOS at Fermi level
4.1971
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_456_spg12

Decomposition

Sm4C2O Sm2C Sm4C5 SmH2

Computed at

2025-02-26 11:30:09

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: agm084569809).

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 agm084569809
data_agm084569809
_cell_length_a     8.11747
_cell_length_b     8.11747
_cell_length_c     7.30773
_cell_angle_alpha  77.99399
_cell_angle_beta   102.00601
_cell_angle_gamma  153.85254
_cell_volume       207.30716
_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 0.00389 0.99611 0.24958 1.00000
  Sm2 Sm 0.99611 0.00389 0.75042 1.00000
  Sm3 Sm 0.33815 0.66185 0.90611 1.00000
  Sm4 Sm 0.66185 0.33815 0.09389 1.00000
  Sm5 Sm 0.33374 0.66626 0.43372 1.00000
  Sm6 Sm 0.66626 0.33374 0.56628 1.00000
  H1 H 0.83472 0.16528 0.17145 1.00000
  H2 H 0.16528 0.83472 0.82855 1.00000
  C1 C 0.83343 0.16657 0.66976 1.00000
  C2 C 0.16657 0.83343 0.33024 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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