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Y2HoErS6

Alexandria ALEX

Alex-ID: agm004957930 · Space group: R3 (#146)

Basic Information

Formula
Y2HoErS6
Alex-ID
agm004957930
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
253.23
ų
Cell a
6.8902
Å
Cell b
6.8902
Å
Cell c
7.3331
Å
α angle
61.97
°
β angle
61.97
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HoErS6
Y
2.00 · 20.0%
Ho
1.00 · 10.0%
Er
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-2.4627
eV/atom
Corrected total energy
-71.4591
eV
Raw total energy
-67.4783
eV

Electronic Structure

Indirect band gap
2.4885
eV
Direct band gap
2.7205
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ho2S3 Y2S3 Er2S3

Computed at

2022-08-03 02:44:41.601698

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: agm004957930).

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 agm004957930
data_agm004957930
_cell_length_a     6.89017
_cell_length_b     6.89022
_cell_length_c     7.33313
_cell_angle_alpha  61.97338
_cell_angle_beta   61.97321
_cell_angle_gamma  59.98697
_cell_volume       253.23343
_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
  Y1 Y 0.51726 0.51719 0.44843 1.00000
  Y2 Y 0.01686 0.01693 0.94943 1.00000
  Ho1 Ho 0.81620 0.81628 0.55117 1.00000
  Er1 Er 0.31676 0.31668 0.04975 1.00000
  S1 S 0.61154 0.21487 0.25253 1.00000
  S2 S 0.21475 0.92104 0.25251 1.00000
  S3 S 0.92109 0.61167 0.25252 1.00000
  S4 S 0.41940 0.71424 0.75295 1.00000
  S5 S 0.71437 0.11324 0.75296 1.00000
  S6 S 0.11337 0.41945 0.75296 1.00000
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