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Eu(InS2)2

Alexandria ALEX

Alex-ID: agm005243689 · Space group: Cccm (#66)

Basic Information

Formula
Eu(InS2)2
Alex-ID
agm005243689
Elements
3
Sites
14
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
362.37
ų
Cell a
6.1660
Å
Cell b
6.1660
Å
Cell c
10.5280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu(InS2)2
Eu
2.00 · 14.3%
In
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.3782
eV/atom
Corrected total energy
-83.9419
eV
Raw total energy
-78.6343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
28.8955
Total magnetisation
14.0026
μB

Additional Information

Prototype ID

AB2C4_1262_spg66

Decomposition

In2S3 EuS

Computed at

2023-05-06 20:52:31.105407

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: agm005243689).

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 agm005243689
data_agm005243689
_cell_length_a     6.16598
_cell_length_b     6.16598
_cell_length_c     10.52802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.13384
_cell_volume       362.36932
_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 0.00000 0.00000 0.75000 1.00000
  Eu2 Eu 0.00000 0.00000 0.25000 1.00000
  In1 In 0.27629 0.71686 0.00000 1.00000
  In2 In 0.72371 0.28314 0.00000 1.00000
  In3 In 0.28314 0.72371 0.50000 1.00000
  In4 In 0.71686 0.27629 0.50000 1.00000
  S1 S 0.28511 0.14039 0.00000 1.00000
  S2 S 0.71489 0.85961 0.00000 1.00000
  S3 S 0.85961 0.71489 0.50000 1.00000
  S4 S 0.14039 0.28511 0.50000 1.00000
  S5 S 0.50000 0.00000 0.67921 1.00000
  S6 S 0.00000 0.50000 0.82079 1.00000
  S7 S 0.50000 0.00000 0.32079 1.00000
  S8 S 0.00000 0.50000 0.17921 1.00000
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