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Er8TeS4

Alexandria ALEX

Alex-ID: agm097936016 · Space group: Pm (#6)

Basic Information

Formula
Er8TeS4
Alex-ID
agm097936016
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
329.09
ų
Cell a
9.7916
Å
Cell b
3.8630
Å
Cell c
9.8350
Å
α angle
90.00
°
β angle
117.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8TeS4
Er
8.00 · 61.5%
Te
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-1.5135
eV/atom
Corrected total energy
-75.8294
eV
Raw total energy
-73.1756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
7.5679
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4C8_808_spg1

Decomposition

Er4S3 Er2TeS Er

Computed at

2025-06-19 09:10:55

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: agm097936016).

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 agm097936016
data_agm097936016
_cell_length_a     9.79156
_cell_length_b     3.86303
_cell_length_c     9.83502
_cell_angle_alpha  90.00000
_cell_angle_beta   117.79473
_cell_angle_gamma  90.00000
_cell_volume       329.08963
_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 0.63407 0.50000 0.00500 1.00000
  Er2 Er 0.38533 0.50000 0.39885 1.00000
  Er3 Er 0.28661 0.00000 0.66238 1.00000
  Er4 Er 0.91758 0.50000 0.53804 1.00000
  Er5 Er 0.99477 0.00000 0.22015 1.00000
  Er6 Er 0.60424 0.00000 0.28484 1.00000
  Er7 Er 0.69548 0.00000 0.68355 1.00000
  Er8 Er 0.24122 0.50000 0.97835 1.00000
  Te1 Te 0.91175 0.50000 0.93542 1.00000
  S1 S 0.26370 0.00000 0.18606 1.00000
  S2 S 0.43031 0.00000 0.96870 1.00000
  S3 S 0.50413 0.50000 0.70184 1.00000
  S4 S 0.13080 0.50000 0.43682 1.00000
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