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Ho6AgBi3

Alexandria ALEX

Alex-ID: agm003576216 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ho6AgBi3
Alex-ID
agm003576216
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
620.68
ų
Cell a
7.1438
Å
Cell b
9.5873
Å
Cell c
9.5873
Å
α angle
109.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6AgBi3
Ho
12.00 · 60.0%
Ag
2.00 · 10.0%
Bi
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
-0.3686
eV/atom
Corrected total energy
-91.3035
eV
Raw total energy
-91.3035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
15.4645
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_292_spg36

Decomposition

Ho5Bi3 HoAg

Computed at

2022-03-27 18:59:44.374487

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: agm003576216).

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 agm003576216
data_agm003576216
_cell_length_a     7.14383
_cell_length_b     9.58729
_cell_length_c     9.58729
_cell_angle_alpha  109.04665
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.68432
_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 0.10917 0.75491 0.63381 1.00000
  Ho2 Ho 0.60917 0.63381 0.75491 1.00000
  Ho3 Ho 0.23808 0.45257 0.90636 1.00000
  Ho4 Ho 0.73808 0.90636 0.45257 1.00000
  Ho5 Ho 0.28320 0.98071 0.01929 1.00000
  Ho6 Ho 0.68274 0.25433 0.74567 1.00000
  Ho7 Ho 0.18274 0.74567 0.25433 1.00000
  Ho8 Ho 0.78320 0.01929 0.98071 1.00000
  Ho9 Ho 0.23808 0.09364 0.54743 1.00000
  Ho10 Ho 0.73808 0.54743 0.09364 1.00000
  Ho11 Ho 0.10917 0.36619 0.24509 1.00000
  Ho12 Ho 0.60917 0.24509 0.36619 1.00000
  Ag1 Ag 0.05634 0.15710 0.84290 1.00000
  Ag2 Ag 0.55634 0.84290 0.15710 1.00000
  Bi1 Bi 0.48751 0.92918 0.71880 1.00000
  Bi2 Bi 0.98751 0.71880 0.92918 1.00000
  Bi3 Bi 0.29354 0.43028 0.56972 1.00000
  Bi4 Bi 0.79354 0.56972 0.43028 1.00000
  Bi5 Bi 0.98751 0.07082 0.28120 1.00000
  Bi6 Bi 0.48751 0.28120 0.07082 1.00000
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