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Sr2NdSmSe4

Alexandria ALEX

Alex-ID: agm004824751 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sr2NdSmSe4
Alex-ID
agm004824751
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
226.33
ų
Cell a
4.2745
Å
Cell b
7.3958
Å
Cell c
7.5735
Å
α angle
109.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NdSmSe4
Sr
2.00 · 25.0%
Nd
1.00 · 12.5%
Sm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.9091
eV/atom
Corrected total energy
-42.1100
eV
Raw total energy
-42.1100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.5057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NdSm4Se5 Nd4SmSe5 SrSe

Computed at

2022-07-20 18:20:33.506940

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: agm004824751).

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 agm004824751
data_agm004824751
_cell_length_a     4.27453
_cell_length_b     7.39577
_cell_length_c     7.57351
_cell_angle_alpha  109.03387
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.33444
_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
  Sr1 Sr 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.24400 0.23857 1.00000
  Se2 Se 0.50000 0.75600 0.76143 1.00000
  Se3 Se 0.00000 0.25066 0.75972 1.00000
  Se4 Se 0.00000 0.74934 0.24028 1.00000
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