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Er6Te3C2S

Alexandria ALEX

Alex-ID: agm004609331 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er6Te3C2S
Alex-ID
agm004609331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.80
ų
Cell a
6.7255
Å
Cell b
6.7255
Å
Cell c
7.2670
Å
α angle
98.86
°
β angle
98.86
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Te3C2S
Er
6.00 · 50.0%
Te
3.00 · 25.0%
C
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2204
eV/atom
Corrected total energy
-74.0228
eV
Raw total energy
-73.3593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.8086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Er6Te3C2S

Computed at

2022-06-26 18:25:09.486647

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: agm004609331).

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 agm004609331
data_agm004609331
_cell_length_a     6.72551
_cell_length_b     6.72551
_cell_length_c     7.26698
_cell_angle_alpha  98.86010
_cell_angle_beta   98.86010
_cell_angle_gamma  120.00566
_cell_volume       270.80489
_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 0.93507 0.57586 0.80522 1.00000
  Er2 Er 0.70493 0.70493 0.19064 1.00000
  Er3 Er 0.06493 0.42414 0.19478 1.00000
  Er4 Er 0.57586 0.93507 0.80522 1.00000
  Er5 Er 0.29507 0.29507 0.80936 1.00000
  Er6 Er 0.42414 0.06493 0.19478 1.00000
  Te1 Te 0.15981 0.84019 0.50000 1.00000
  Te2 Te 0.84019 0.15981 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  C1 C 0.33273 0.66727 0.00000 1.00000
  C2 C 0.66727 0.33273 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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