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AcY(ErS3)2

Alexandria ALEX

Alex-ID: agm004957877 · Space group: R3 (#146)

Basic Information

Formula
AcY(ErS3)2
Alex-ID
agm004957877
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
265.35
ų
Cell a
7.0493
Å
Cell b
7.0492
Å
Cell c
7.3883
Å
α angle
61.50
°
β angle
61.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY(ErS3)2
Ac
1.00 · 10.0%
Y
1.00 · 10.0%
Er
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-2.4771
eV/atom
Corrected total energy
-69.2331
eV
Raw total energy
-65.2523
eV

Electronic Structure

Indirect band gap
2.6810
eV
Direct band gap
2.8460
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ac(ErS2)3 Ac(YS2)3

Computed at

2023-01-15 17:06:43.595467

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: agm004957877).

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 agm004957877
data_agm004957877
_cell_length_a     7.04932
_cell_length_b     7.04919
_cell_length_c     7.38827
_cell_angle_alpha  61.50341
_cell_angle_beta   61.50437
_cell_angle_gamma  59.99763
_cell_volume       265.34610
_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
  Ac1 Ac 0.80052 0.80053 0.59838 1.00000
  Y1 Y 0.31545 0.31544 0.05364 1.00000
  Er1 Er 0.51897 0.51893 0.44316 1.00000
  Er2 Er 0.01184 0.01191 0.96439 1.00000
  S1 S 0.61923 0.23123 0.24143 1.00000
  S2 S 0.23122 0.90809 0.24143 1.00000
  S3 S 0.90816 0.61923 0.24149 1.00000
  S4 S 0.36857 0.72866 0.74373 1.00000
  S5 S 0.72864 0.15896 0.74378 1.00000
  S6 S 0.15900 0.36862 0.74378 1.00000
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