Sm5(C2Cl)3

Alexandria ALEX

Alex-ID: agm017142676 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Sm5(C2Cl)3

Alex-ID

agm017142676

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

551.07

Å³

Cell a

11.3218

Cell b

11.3218

Cell c

15.6995

α angle

56.54

β angle

56.54

γ angle

19.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm5(C2Cl)3

10.00 · 35.7%

12.00 · 42.9%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0079

eV/atom

Corrected total energy

-193.6666

Raw total energy

-193.6666

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0184

DOS at Fermi level

10.2635

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6_7_spg12

Decomposition

Sm5(C2Cl)3

Computed at

2024-08-26 19:05:14.009154

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: agm017142676).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017142676
data_agm017142676
_cell_length_a     11.32177
_cell_length_b     11.32177
_cell_length_c     15.69947
_cell_angle_alpha  56.53737
_cell_angle_beta   56.53737
_cell_angle_gamma  19.28918
_cell_volume       551.06978
_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 0.17443 0.17443 0.61740 1.00000
  Sm2 Sm 0.82557 0.82557 0.38260 1.00000
  Sm3 Sm 0.83423 0.83423 0.60631 1.00000
  Sm4 Sm 0.16577 0.16577 0.39369 1.00000
  Sm5 Sm 0.49446 0.49446 0.89658 1.00000
  Sm6 Sm 0.50554 0.50554 0.10342 1.00000
  Sm7 Sm 0.16264 0.16264 0.85974 1.00000
  Sm8 Sm 0.83736 0.83736 0.14026 1.00000
  Sm9 Sm 0.49618 0.49618 0.61122 1.00000
  Sm10 Sm 0.50382 0.50382 0.38878 1.00000
  C1 C 0.03633 0.03633 0.47302 1.00000
  C2 C 0.96367 0.96367 0.52698 1.00000
  C3 C 0.69712 0.69712 0.72206 1.00000
  C4 C 0.30288 0.30288 0.27794 1.00000
  C5 C 0.03673 0.03673 0.97239 1.00000
  C6 C 0.96327 0.96327 0.02761 1.00000
  C7 C 0.62606 0.62606 0.77096 1.00000
  C8 C 0.37394 0.37394 0.22904 1.00000
  C9 C 0.62486 0.62486 0.53727 1.00000
  C10 C 0.37514 0.37514 0.46273 1.00000
  C11 C 0.30350 0.30350 0.51628 1.00000
  C12 C 0.69650 0.69650 0.48372 1.00000
  Cl1 Cl 0.32790 0.32790 0.74933 1.00000
  Cl2 Cl 0.67210 0.67210 0.25067 1.00000
  Cl3 Cl 0.66619 0.66619 0.98838 1.00000
  Cl4 Cl 0.33381 0.33381 0.01162 1.00000
  Cl5 Cl 0.97533 0.97533 0.76919 1.00000
  Cl6 Cl 0.02467 0.02467 0.23081 1.00000

Get direct link