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Ba2YHoS5

Alexandria ALEX

Alex-ID: agm005152467 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2YHoS5
Alex-ID
agm005152467
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
503.77
ų
Cell a
4.2671
Å
Cell b
8.9298
Å
Cell c
13.6152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2YHoS5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Ho
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-2.4414
eV/atom
Corrected total energy
-114.9945
eV
Raw total energy
-108.3599
eV

Electronic Structure

Indirect band gap
2.0323
eV
Direct band gap
2.1111
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Ba(YS2)2 Ba(HoS2)2 BaS

Computed at

2023-01-19 13:53:24.107027

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: agm005152467).

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 agm005152467
data_agm005152467
_cell_length_a     4.26705
_cell_length_b     8.92981
_cell_length_c     13.61521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.82290
_cell_volume       503.76861
_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
  Ba1 Ba 0.85711 0.71422 0.79755 1.00000
  Ba2 Ba 0.10332 0.20664 0.68205 1.00000
  Ba3 Ba 0.14289 0.28578 0.29755 1.00000
  Ba4 Ba 0.89668 0.79336 0.18205 1.00000
  Y1 Y 0.53127 0.06253 0.95666 1.00000
  Y2 Y 0.46873 0.93747 0.45666 1.00000
  Ho1 Ho 0.78270 0.56539 0.51817 1.00000
  Ho2 Ho 0.21730 0.43461 0.01817 1.00000
  S1 S 0.37282 0.74563 0.99631 1.00000
  S2 S 0.68392 0.36783 0.89008 1.00000
  S3 S 0.49148 0.98295 0.77312 1.00000
  S4 S 0.27815 0.55631 0.64973 1.00000
  S5 S 0.93911 0.87822 0.56030 1.00000
  S6 S 0.62718 0.25437 0.49631 1.00000
  S7 S 0.31608 0.63217 0.39008 1.00000
  S8 S 0.50852 0.01705 0.27312 1.00000
  S9 S 0.72185 0.44369 0.14973 1.00000
  S10 S 0.06089 0.12178 0.06030 1.00000
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