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SmEuCuS3

Alexandria ALEX

Alex-ID: agm002353404 · Space group: Cmcm (#63)

Basic Information

Formula
SmEuCuS3
Alex-ID
agm002353404
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
265.51
ų
Cell a
3.9468
Å
Cell b
6.7199
Å
Cell c
10.4726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEuCuS3
Eu
2.00 · 16.7%
S
6.00 · 50.0%
Cu
2.00 · 16.7%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.9784
eV/atom
Corrected total energy
-86.8208
eV
Raw total energy
-82.8401
eV

Electronic Structure

Indirect band gap
0.0411
eV
Direct band gap
0.0427
eV
DOS at Fermi level
45.9129
Total magnetisation
13.9732
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

SmEuCuS3

Computed at

2019-03-03 19:35:32

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: agm002353404).

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 agm002353404
data_agm002353404
_cell_length_a     3.94679
_cell_length_b     6.71989
_cell_length_c     10.47258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.07745
_cell_volume       265.50746
_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
  Eu1 Eu 0.24804 0.49593 0.25000 1.00000
  Eu2 Eu 0.75196 0.50407 0.75000 1.00000
  S1 S 0.35942 0.71886 0.92201 1.00000
  S2 S 0.91847 0.83705 0.25000 1.00000
  S3 S 0.64058 0.28114 0.42201 1.00000
  S4 S 0.64058 0.28114 0.07799 1.00000
  S5 S 0.35942 0.71886 0.57799 1.00000
  S6 S 0.08153 0.16295 0.75000 1.00000
  Cu1 Cu 0.47590 0.95104 0.75000 1.00000
  Cu2 Cu 0.52410 0.04896 0.25000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
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