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Er6C2S3O

Alexandria ALEX

Alex-ID: agm050441408 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er6C2S3O
Alex-ID
agm050441408
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.64
ų
Cell a
6.3020
Å
Cell b
6.3020
Å
Cell c
6.5521
Å
α angle
80.81
°
β angle
99.19
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6C2S3O
Er
6.00 · 50.0%
C
2.00 · 16.7%
S
3.00 · 25.0%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-1.9508
eV/atom
Corrected total energy
-86.5754
eV
Raw total energy
-83.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
2.2961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Er3CO2 Er3CS2

Computed at

2024-12-30 23:34:11

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: agm050441408).

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 agm050441408
data_agm050441408
_cell_length_a     6.30204
_cell_length_b     6.30204
_cell_length_c     6.55211
_cell_angle_alpha  80.80991
_cell_angle_beta   99.19009
_cell_angle_gamma  60.03365
_cell_volume       213.63749
_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 0.41072 0.92884 0.21377 1.00000
  Er2 Er 0.26909 0.73091 0.78636 1.00000
  Er3 Er 0.58928 0.07116 0.78623 1.00000
  Er4 Er 0.07116 0.58928 0.21377 1.00000
  Er5 Er 0.73091 0.26909 0.21364 1.00000
  Er6 Er 0.92884 0.41072 0.78623 1.00000
  C1 C 0.33314 0.33314 0.00000 1.00000
  C2 C 0.66686 0.66686 0.00000 1.00000
  S1 S 0.16580 0.16580 0.50000 1.00000
  S2 S 0.83420 0.83420 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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