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SmErSe2S

Alexandria ALEX

Alex-ID: agm020705151 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmErSe2S
Alex-ID
agm020705151
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
252.01
ų
Cell a
6.8504
Å
Cell b
6.8504
Å
Cell c
9.5739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErSe2S
Sm
2.00 · 20.0%
Er
2.00 · 20.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1022
eV/atom
Corrected total energy
-61.7979
eV
Raw total energy
-60.4710
eV

Electronic Structure

Indirect band gap
0.5509
eV
Direct band gap
1.0471
eV
DOS at Fermi level
-0.0077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

SmErSe2S

Computed at

2025-01-29 15:43:40

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: agm020705151).

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 agm020705151
data_agm020705151
_cell_length_a     6.85037
_cell_length_b     6.85037
_cell_length_c     9.57387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.88101
_cell_volume       252.00661
_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 0.23678 0.76322 0.75000 1.00000
  Sm2 Sm 0.76322 0.23678 0.25000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.85394 0.14606 0.56410 1.00000
  Se2 Se 0.14606 0.85394 0.43590 1.00000
  Se3 Se 0.14606 0.85394 0.06410 1.00000
  Se4 Se 0.85394 0.14606 0.93590 1.00000
  S1 S 0.59003 0.40997 0.75000 1.00000
  S2 S 0.40997 0.59003 0.25000 1.00000
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