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Sm3Dy(ClO)4

Alexandria ALEX

Alex-ID: agm020902581 · Space group: Pmm2 (#25)

Basic Information

Formula
Sm3Dy(ClO)4
Alex-ID
agm020902581
Elements
4
Sites
12
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
215.39
ų
Cell a
3.9863
Å
Cell b
6.7775
Å
Cell c
7.9724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy(ClO)4
Sm
3.00 · 25.0%
Dy
1.00 · 8.3%
Cl
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-3.4880
eV/atom
Corrected total energy
-85.4789
eV
Raw total energy
-82.6697
eV

Electronic Structure

Indirect band gap
4.9174
eV
Direct band gap
4.9174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4_21_spg25

Decomposition

DyClO SmClO

Computed at

2024-10-28 14:00:21

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: agm020902581).

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 agm020902581
data_agm020902581
_cell_length_a     3.98626
_cell_length_b     6.77750
_cell_length_c     7.97238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.38900
_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 0.00000 0.82604 0.00000 1.00000
  Sm2 Sm 0.50000 0.17208 0.25073 1.00000
  Sm3 Sm 0.50000 0.17208 0.74927 1.00000
  Dy1 Dy 0.00000 0.83752 0.50000 1.00000
  Cl1 Cl 0.00000 0.37426 0.50000 1.00000
  Cl2 Cl 0.00000 0.37091 0.00000 1.00000
  Cl3 Cl 0.50000 0.62768 0.25095 1.00000
  Cl4 Cl 0.50000 0.62768 0.74905 1.00000
  O1 O 0.50000 0.99596 0.50000 1.00000
  O2 O 0.50000 0.99983 0.00000 1.00000
  O3 O 0.00000 0.99799 0.25341 1.00000
  O4 O 0.00000 0.99799 0.74659 1.00000
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