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NaEr5S6

Alexandria ALEX

Alex-ID: agm030809360 · Space group: C2/m (#12)

Basic Information

Formula
NaEr5S6
Alex-ID
agm030809360
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.43
ų
Cell a
8.6802
Å
Cell b
8.6802
Å
Cell c
7.7908
Å
α angle
77.10
°
β angle
102.90
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr5S6
Na
1.00 · 8.3%
Er
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2571
eV/atom
Corrected total energy
-75.9836
eV
Raw total energy
-72.0029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
2.9951
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_106_spg2

Decomposition

NaEr5S6

Computed at

2025-03-01 08:24:29

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: agm030809360).

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 agm030809360
data_agm030809360
_cell_length_a     8.68019
_cell_length_b     8.68019
_cell_length_c     7.79082
_cell_angle_alpha  77.09676
_cell_angle_beta   102.90324
_cell_angle_gamma  154.22917
_cell_volume       248.42717
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83150 0.16850 0.15940 1.00000
  Er2 Er 0.16850 0.83150 0.84060 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.83557 0.16443 0.67339 1.00000
  Er5 Er 0.16443 0.83557 0.32661 1.00000
  S1 S 0.33094 0.66906 0.41638 1.00000
  S2 S 0.66536 0.33464 0.08394 1.00000
  S3 S 0.66906 0.33094 0.58362 1.00000
  S4 S 0.00166 0.99834 0.75544 1.00000
  S5 S 0.99834 0.00166 0.24456 1.00000
  S6 S 0.33464 0.66536 0.91606 1.00000
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