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Er6SnTe3S2

Alexandria ALEX

Alex-ID: agm004635206 · Space group: C2/m (#12)

Basic Information

Formula
Er6SnTe3S2
Alex-ID
agm004635206
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.70
ų
Cell a
7.1573
Å
Cell b
7.1573
Å
Cell c
7.4109
Å
α angle
99.28
°
β angle
99.28
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6SnTe3S2
Er
6.00 · 50.0%
Sn
1.00 · 8.3%
Te
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-1.5015
eV/atom
Corrected total energy
-67.0775
eV
Raw total energy
-65.7505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.4923
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Er3Te4 Er5Sn3S Er2TeS

Computed at

2022-06-29 22:18:10.387931

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: agm004635206).

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 agm004635206
data_agm004635206
_cell_length_a     7.15732
_cell_length_b     7.15732
_cell_length_c     7.41087
_cell_angle_alpha  99.28343
_cell_angle_beta   99.28343
_cell_angle_gamma  119.86248
_cell_volume       311.69959
_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
  Er1 Er 0.92799 0.57691 0.78303 1.00000
  Er2 Er 0.71886 0.71886 0.21130 1.00000
  Er3 Er 0.07201 0.42309 0.21697 1.00000
  Er4 Er 0.57691 0.92799 0.78303 1.00000
  Er5 Er 0.28114 0.28114 0.78870 1.00000
  Er6 Er 0.42309 0.07201 0.21697 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.16047 0.83953 0.50000 1.00000
  Te2 Te 0.83953 0.16047 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33213 0.66787 0.00000 1.00000
  S2 S 0.66787 0.33213 0.00000 1.00000
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