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Eu2S9I

Alexandria ALEX

Alex-ID: agm101684352 · Space group: P1 (#1)

Basic Information

Formula
Eu2S9I
Alex-ID
agm101684352
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
355.80
ų
Cell a
4.2257
Å
Cell b
9.4673
Å
Cell c
11.5831
Å
α angle
50.32
°
β angle
89.48
°
γ angle
92.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2S9I
Eu
2.00 · 16.7%
S
9.00 · 75.0%
I
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-1.0742
eV/atom
Corrected total energy
-72.1363
eV
Raw total energy
-66.1652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
10.6840
Total magnetisation
12.0958
μB

Additional Information

Prototype ID

AB2C9_732_spg1

Decomposition

Eu3S4 S8I EuI2

Computed at

2025-05-21 12:38:52

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: agm101684352).

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 agm101684352
data_agm101684352
_cell_length_a     4.22567
_cell_length_b     9.46732
_cell_length_c     11.58306
_cell_angle_alpha  50.32297
_cell_angle_beta   89.48174
_cell_angle_gamma  92.68944
_cell_volume       355.79847
_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 0.23987 0.35623 0.35098 1.00000
  Eu2 Eu 0.91582 0.59603 0.81693 1.00000
  S1 S 0.24873 0.23980 0.98876 1.00000
  S2 S 0.75885 0.41290 0.14083 1.00000
  S3 S 0.75778 0.51073 0.40513 1.00000
  S4 S 0.58440 0.66321 0.06080 1.00000
  S5 S 0.43456 0.78404 0.84822 1.00000
  S6 S 0.79262 0.85352 0.49638 1.00000
  S7 S 0.39607 0.43284 0.76874 1.00000
  S8 S 0.17225 0.94814 0.53650 1.00000
  S9 S 0.71922 0.22991 0.56264 1.00000
  I1 I 0.97983 0.97265 0.02409 1.00000
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