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Sm2Y2Se5

Alexandria ALEX

Alex-ID: agm009779502 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2Y2Se5
Alex-ID
agm009779502
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.18
ų
Cell a
7.1856
Å
Cell b
7.1856
Å
Cell c
10.1041
Å
α angle
61.28
°
β angle
61.28
°
γ angle
33.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y2Se5
Sm
2.00 · 22.2%
Y
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.8681
eV/atom
Corrected total energy
-56.6393
eV
Raw total energy
-56.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0886
eV
DOS at Fermi level
3.2870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Sm2(YSe2)3 Y3Se4 Sm5Se6

Computed at

2024-04-10 16:18:27.066784

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: agm009779502).

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 agm009779502
data_agm009779502
_cell_length_a     7.18560
_cell_length_b     7.18560
_cell_length_c     10.10409
_cell_angle_alpha  61.27729
_cell_angle_beta   61.27729
_cell_angle_gamma  33.36116
_cell_volume       248.17659
_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 0.59910 0.59910 0.10435 1.00000
  Sm2 Sm 0.40090 0.40090 0.89565 1.00000
  Y1 Y 0.20253 0.20253 0.69469 1.00000
  Y2 Y 0.79747 0.79747 0.30531 1.00000
  Se1 Se 0.39487 0.39487 0.39953 1.00000
  Se2 Se 0.60513 0.60513 0.60047 1.00000
  Se3 Se 0.19859 0.19859 0.20777 1.00000
  Se4 Se 0.80141 0.80141 0.79223 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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