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Sm7BeCl12

Alexandria ALEX

Alex-ID: agm005779362 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm7BeCl12
Alex-ID
agm005779362
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
584.74
ų
Cell a
8.9540
Å
Cell b
8.9540
Å
Cell c
8.9540
Å
α angle
107.78
°
β angle
107.78
°
γ angle
107.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7BeCl12
Sm
7.00 · 35.0%
Be
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-2.1827
eV/atom
Corrected total energy
-95.4903
eV
Raw total energy
-95.4903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Sm2Cl3 SmBe13 SmCl3

Computed at

2023-07-15 11:05:38.086129

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: agm005779362).

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 agm005779362
data_agm005779362
_cell_length_a     8.95404
_cell_length_b     8.95404
_cell_length_c     8.95404
_cell_angle_alpha  107.77635
_cell_angle_beta   107.77636
_cell_angle_gamma  107.77636
_cell_volume       584.74107
_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 0.96584 0.67117 0.88376 1.00000
  Sm2 Sm 0.32883 0.11624 0.03416 1.00000
  Sm3 Sm 0.11624 0.03416 0.32883 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Sm5 Sm 0.88376 0.96584 0.67117 1.00000
  Sm6 Sm 0.67117 0.88376 0.96584 1.00000
  Sm7 Sm 0.03416 0.32883 0.11624 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92325 0.31010 0.77957 1.00000
  Cl2 Cl 0.68990 0.22043 0.07675 1.00000
  Cl3 Cl 0.47359 0.16385 0.38794 1.00000
  Cl4 Cl 0.83615 0.61206 0.52641 1.00000
  Cl5 Cl 0.22043 0.07675 0.68990 1.00000
  Cl6 Cl 0.61206 0.52641 0.83615 1.00000
  Cl7 Cl 0.38794 0.47359 0.16385 1.00000
  Cl8 Cl 0.77957 0.92325 0.31010 1.00000
  Cl9 Cl 0.16385 0.38794 0.47359 1.00000
  Cl10 Cl 0.52641 0.83615 0.61206 1.00000
  Cl11 Cl 0.31010 0.77957 0.92325 1.00000
  Cl12 Cl 0.07675 0.68990 0.22043 1.00000
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