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SmYCl3

Alexandria ALEX

Alex-ID: agm005907979 · Space group: C2/m (#12)

Basic Information

Formula
SmYCl3
Alex-ID
agm005907979
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.61
ų
Cell a
3.8906
Å
Cell b
8.1915
Å
Cell c
9.7815
Å
α angle
71.52
°
β angle
78.53
°
γ angle
76.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYCl3
Sm
2.00 · 20.0%
Y
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2030
eV/atom
Corrected total energy
-51.9262
eV
Raw total energy
-51.9262
eV

Electronic Structure

Indirect band gap
0.7034
eV
Direct band gap
0.7199
eV
DOS at Fermi level
-0.3670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5190_spg12

Decomposition

SmYCl3

Computed at

2023-07-03 08:32:16.984844

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: agm005907979).

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 agm005907979
data_agm005907979
_cell_length_a     3.89060
_cell_length_b     8.19151
_cell_length_c     9.78155
_cell_angle_alpha  71.52147
_cell_angle_beta   78.52884
_cell_angle_gamma  76.26225
_cell_volume       284.60966
_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 0.13975 0.01162 0.70889 1.00000
  Sm2 Sm 0.86025 0.98838 0.29111 1.00000
  Y1 Y 0.41481 0.21798 0.95241 1.00000
  Y2 Y 0.58519 0.78202 0.04759 1.00000
  Cl1 Cl 0.65889 0.18938 0.49284 1.00000
  Cl2 Cl 0.34111 0.81062 0.50716 1.00000
  Cl3 Cl 0.22366 0.66787 0.88481 1.00000
  Cl4 Cl 0.77634 0.33213 0.11519 1.00000
  Cl5 Cl 0.95416 0.34557 0.74611 1.00000
  Cl6 Cl 0.04584 0.65443 0.25389 1.00000
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