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Sm4Cl6O

Alexandria ALEX

Alex-ID: agm005274773 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Sm4Cl6O
Alex-ID
agm005274773
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
532.64
ų
Cell a
9.1245
Å
Cell b
9.1245
Å
Cell c
7.3874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Cl6O
Sm
8.00 · 36.4%
Cl
12.00 · 54.5%
O
2.00 · 9.1%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
-2.3500
eV/atom
Corrected total energy
-114.4512
eV
Raw total energy
-113.0466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
14.9514
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C6_8_spg186

Decomposition

Sm2Cl3O Sm2Cl3

Computed at

2023-05-09 07:19:56.092675

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: agm005274773).

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 agm005274773
data_agm005274773
_cell_length_a     9.12446
_cell_length_b     9.12446
_cell_length_c     7.38741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       532.64432
_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 0.80819 0.19181 0.52549 1.00000
  Sm2 Sm 0.61637 0.80819 0.02549 1.00000
  Sm3 Sm 0.19181 0.38363 0.02549 1.00000
  Sm4 Sm 0.80819 0.61637 0.52549 1.00000
  Sm5 Sm 0.38363 0.19181 0.52549 1.00000
  Sm6 Sm 0.19181 0.80819 0.02549 1.00000
  Sm7 Sm 0.66667 0.33333 0.85702 1.00000
  Sm8 Sm 0.33333 0.66667 0.35702 1.00000
  Cl1 Cl 0.49019 0.98039 0.72319 1.00000
  Cl2 Cl 0.50981 0.01961 0.22319 1.00000
  Cl3 Cl 0.98039 0.49019 0.22319 1.00000
  Cl4 Cl 0.49019 0.50981 0.72319 1.00000
  Cl5 Cl 0.86411 0.13589 0.90684 1.00000
  Cl6 Cl 0.72822 0.86411 0.40684 1.00000
  Cl7 Cl 0.50981 0.49019 0.22319 1.00000
  Cl8 Cl 0.01961 0.50981 0.72319 1.00000
  Cl9 Cl 0.13589 0.86411 0.40684 1.00000
  Cl10 Cl 0.27178 0.13589 0.90684 1.00000
  Cl11 Cl 0.86411 0.72822 0.90684 1.00000
  Cl12 Cl 0.13589 0.27178 0.40684 1.00000
  O1 O 0.33333 0.66667 0.03273 1.00000
  O2 O 0.66667 0.33333 0.53273 1.00000
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