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SmDy2HoSe4

Alexandria ALEX

Alex-ID: agm045693168 · Space group: I4/mmm (#139)

Basic Information

Formula
SmDy2HoSe4
Alex-ID
agm045693168
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.22
ų
Cell a
7.0875
Å
Cell b
7.0875
Å
Cell c
7.0875
Å
α angle
131.73
°
β angle
131.73
°
γ angle
70.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2HoSe4
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%
Ho
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.7516
eV/atom
Corrected total energy
-46.4851
eV
Raw total energy
-46.4851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

SmHo4Se5 SmDy4Se5 Sm4HoSe5

Computed at

2025-02-03 03:35:07

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: agm045693168).

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 agm045693168
data_agm045693168
_cell_length_a     7.08746
_cell_length_b     7.08746
_cell_length_c     7.08746
_cell_angle_alpha  131.73475
_cell_angle_beta   131.73475
_cell_angle_gamma  70.64829
_cell_volume       194.21963
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.25000 0.75000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.24582 0.24582 0.00000 1.00000
  Se4 Se 0.75418 0.75418 0.00000 1.00000
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