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Ho3BiS2

Alexandria ALEX

Alex-ID: agm005804536 · Space group: Imma (#74)

Basic Information

Formula
Ho3BiS2
Alex-ID
agm005804536
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
327.11
ų
Cell a
8.2730
Å
Cell b
7.7699
Å
Cell c
7.7699
Å
α angle
54.96
°
β angle
57.83
°
γ angle
57.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3BiS2
Ho
6.00 · 50.0%
Bi
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3657
eV/atom
Formation energy
-1.4465
eV/atom
Corrected total energy
-69.1014
eV
Raw total energy
-66.4475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
8.7535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

HoBi HoS

Computed at

2023-08-25 03:17:02.657903

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: agm005804536).

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 agm005804536
data_agm005804536
_cell_length_a     8.27301
_cell_length_b     7.76993
_cell_length_c     7.76993
_cell_angle_alpha  54.95816
_cell_angle_beta   57.83402
_cell_angle_gamma  57.83402
_cell_volume       327.11461
_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
  Ho1 Ho 1.00000 0.73003 0.26997 1.00000
  Ho2 Ho 0.00000 0.26997 0.73003 1.00000
  Ho3 Ho 0.50000 0.76997 0.23003 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.50000 0.50000 0.00000 1.00000
  Ho6 Ho 0.50000 0.23003 0.76997 1.00000
  Bi1 Bi 0.15224 0.25000 0.25000 1.00000
  Bi2 Bi 0.84776 0.75000 0.75000 1.00000
  S1 S 0.27575 0.93687 0.93687 1.00000
  S2 S 0.35050 0.43687 0.43687 1.00000
  S3 S 0.64950 0.56313 0.56313 1.00000
  S4 S 0.72425 0.06313 0.06313 1.00000
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