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Sm2CdSe4

Alexandria ALEX

Alex-ID: agm005248944 · Space group: I-42d (#122)

Basic Information

Formula
Sm2CdSe4
Alex-ID
agm005248944
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
354.70
ų
Cell a
7.7265
Å
Cell b
7.7265
Å
Cell c
7.7265
Å
α angle
110.58
°
β angle
110.58
°
γ angle
107.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2CdSe4
Sm
4.00 · 28.6%
Cd
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-1.4220
eV/atom
Corrected total energy
-68.5744
eV
Raw total energy
-68.5744
eV

Electronic Structure

Indirect band gap
1.0491
eV
Direct band gap
1.0491
eV
DOS at Fermi level
-0.0091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Sm2Se3 CdSe

Computed at

2023-05-06 20:25:54.366207

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: agm005248944).

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 agm005248944
data_agm005248944
_cell_length_a     7.72655
_cell_length_b     7.72655
_cell_length_c     7.72655
_cell_angle_alpha  110.57745
_cell_angle_beta   110.57745
_cell_angle_gamma  107.28072
_cell_volume       354.69914
_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 0.87500 0.48423 0.10923 1.00000
  Sm2 Sm 0.23423 0.12500 0.60923 1.00000
  Sm3 Sm 0.37500 0.76577 0.89077 1.00000
  Sm4 Sm 0.51577 0.62500 0.39077 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.62978 0.00321 0.76291 1.00000
  Se2 Se 0.61687 0.49030 0.73709 1.00000
  Se3 Se 0.13313 0.37022 0.37343 1.00000
  Se4 Se 0.75321 0.87978 0.26291 1.00000
  Se5 Se 0.12022 0.38313 0.87343 1.00000
  Se6 Se 0.50970 0.24679 0.12657 1.00000
  Se7 Se 0.99679 0.75970 0.62657 1.00000
  Se8 Se 0.24030 0.86687 0.23709 1.00000
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