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Er4TeCS2

Alexandria ALEX

Alex-ID: agm004860002 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Er4TeCS2
Alex-ID
agm004860002
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
173.02
ų
Cell a
3.8607
Å
Cell b
6.6937
Å
Cell c
7.1079
Å
α angle
70.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TeCS2
Er
4.00 · 50.0%
Te
1.00 · 12.5%
C
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-1.5368
eV/atom
Corrected total energy
-51.1663
eV
Raw total energy
-49.8394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
2.4902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Er3CS2 ErTe

Computed at

2022-07-13 11:58:23.729035

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: agm004860002).

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 agm004860002
data_agm004860002
_cell_length_a     3.86073
_cell_length_b     6.69373
_cell_length_c     7.10792
_cell_angle_alpha  70.37705
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       173.01988
_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 0.00000 0.74222 0.69766 1.00000
  Er2 Er 1.00000 0.25778 0.30233 1.00000
  Er3 Er 0.50000 0.72752 0.28993 1.00000
  Er4 Er 0.50000 0.27249 0.71007 1.00000
  Te1 Te 0.50000 0.50000 1.00000 1.00000
  C1 C 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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