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Sm8C4Cl

Alexandria ALEX

Alex-ID: agm097422941 · Space group: P1 (#1)

Basic Information

Formula
Sm8C4Cl
Alex-ID
agm097422941
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
312.28
ų
Cell a
3.6864
Å
Cell b
9.8866
Å
Cell c
10.1512
Å
α angle
122.42
°
β angle
90.34
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8C4Cl
Sm
8.00 · 61.5%
C
4.00 · 30.8%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.3754
eV/atom
Corrected total energy
-80.8173
eV
Raw total energy
-80.8172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1439_spg8

Decomposition

Sm2CCl Sm2C

Computed at

2025-06-20 21:12:45

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: agm097422941).

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 agm097422941
data_agm097422941
_cell_length_a     3.68635
_cell_length_b     9.88658
_cell_length_c     10.15125
_cell_angle_alpha  122.42494
_cell_angle_beta   90.34300
_cell_angle_gamma  89.99265
_cell_volume       312.27913
_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 0.35530 0.97108 0.40359 1.00000
  Sm2 Sm 0.25106 0.45151 0.07090 1.00000
  Sm3 Sm 0.76594 0.67913 0.44886 1.00000
  Sm4 Sm 0.24741 0.47260 0.58335 1.00000
  Sm5 Sm 0.75055 0.25850 0.21604 1.00000
  Sm6 Sm 0.75804 0.27727 0.72816 1.00000
  Sm7 Sm 0.74517 0.69501 0.94160 1.00000
  Sm8 Sm 0.24046 0.02429 0.80626 1.00000
  C1 C 0.75443 0.23942 0.95994 1.00000
  C2 C 0.89680 0.97695 0.56594 1.00000
  C3 C 0.24094 0.50276 0.84552 1.00000
  C4 C 0.24491 0.47048 0.33477 1.00000
  Cl1 Cl 0.24898 0.98099 0.09507 1.00000
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