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BaHoGa3S6O

Alexandria ALEX

Alex-ID: agm010956771 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
BaHoGa3S6O
Alex-ID
agm010956771
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
552.32
ų
Cell a
6.1223
Å
Cell b
9.4550
Å
Cell c
9.5433
Å
α angle
90.00
°
β angle
91.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHoGa3S6O
Ba
2.00 · 8.3%
Ho
2.00 · 8.3%
Ga
6.00 · 25.0%
S
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-1.8257
eV/atom
Corrected total energy
-134.4420
eV
Raw total energy
-125.0759
eV

Electronic Structure

Indirect band gap
2.4543
eV
Direct band gap
2.4724
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_13_spg4

Decomposition

Ba(GaS2)2 Ga2S3 Ho2SO2

Computed at

2025-01-29 04:34:34

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: agm010956771).

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 agm010956771
data_agm010956771
_cell_length_a     6.12230
_cell_length_b     9.45500
_cell_length_c     9.54326
_cell_angle_alpha  90.00000
_cell_angle_beta   91.12078
_cell_angle_gamma  90.00000
_cell_volume       552.31913
_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 0.98845 0.66815 0.59892 1.00000
  Ba2 Ba 0.01155 0.16815 0.40108 1.00000
  Ho1 Ho 0.96898 0.35507 0.90701 1.00000
  Ho2 Ho 0.03102 0.85507 0.09299 1.00000
  Ga1 Ga 0.49605 0.50005 0.24496 1.00000
  Ga2 Ga 0.50395 0.00005 0.75504 1.00000
  Ga3 Ga 0.44643 0.86935 0.35042 1.00000
  Ga4 Ga 0.55357 0.36935 0.64958 1.00000
  Ga5 Ga 0.43410 0.12197 0.09705 1.00000
  Ga6 Ga 0.56590 0.62197 0.90295 1.00000
  S1 S 0.80674 0.86589 0.34430 1.00000
  S2 S 0.19326 0.36589 0.65570 1.00000
  S3 S 0.79814 0.13679 0.08789 1.00000
  S4 S 0.20186 0.63679 0.91211 1.00000
  S5 S 0.73675 0.83116 0.84627 1.00000
  S6 S 0.26325 0.33116 0.15373 1.00000
  S7 S 0.75287 0.17007 0.70333 1.00000
  S8 S 0.24713 0.67007 0.29667 1.00000
  S9 S 0.30106 0.93480 0.56228 1.00000
  S10 S 0.69894 0.43480 0.43772 1.00000
  S11 S 0.22769 0.06229 0.90167 1.00000
  S12 S 0.77231 0.56229 0.09833 1.00000
  O1 O 0.70652 0.48298 0.78743 1.00000
  O2 O 0.29348 0.98298 0.21257 1.00000
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