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NaEu2S9

Alexandria ALEX

Alex-ID: agm101986445 · Space group: P1 (#1)

Basic Information

Formula
NaEu2S9
Alex-ID
agm101986445
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.83
ų
Cell a
4.5931
Å
Cell b
9.1322
Å
Cell c
8.3274
Å
α angle
117.84
°
β angle
103.87
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEu2S9
Na
1.00 · 8.3%
Eu
2.00 · 16.7%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-1.2550
eV/atom
Corrected total energy
-74.0744
eV
Raw total energy
-68.1033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0662
eV
DOS at Fermi level
17.6925
Total magnetisation
12.9888
μB

Additional Information

Prototype ID

AB2C9_597_spg1

Decomposition

NaS9 Eu3S4 NaS6

Computed at

2025-05-20 11:32:24

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: agm101986445).

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 agm101986445
data_agm101986445
_cell_length_a     4.59307
_cell_length_b     9.13224
_cell_length_c     8.32745
_cell_angle_alpha  117.84303
_cell_angle_beta   103.86506
_cell_angle_gamma  90.56314
_cell_volume       296.82720
_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
  Na1 Na 0.18598 0.93341 0.94941 1.00000
  Eu1 Eu 0.67772 0.35703 0.71274 1.00000
  Eu2 Eu 0.01974 0.80046 0.40592 1.00000
  S1 S 0.42688 0.08792 0.77056 1.00000
  S2 S 0.98070 0.45100 0.10630 1.00000
  S3 S 0.86325 0.52094 0.49839 1.00000
  S4 S 0.26063 0.58600 0.87848 1.00000
  S5 S 0.40915 0.76636 0.16317 1.00000
  S6 S 0.61154 0.86389 0.65490 1.00000
  S7 S 0.70490 0.36734 0.21470 1.00000
  S8 S 0.05140 0.14997 0.45308 1.00000
  S9 S 0.80812 0.11566 0.19235 1.00000
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