Navigation

HEAS Data Platform · Materials Science Database

Ac2HoBi3

Alexandria ALEX

Alex-ID: agm005691478 · Space group: C2/m (#12)

Basic Information

Formula
Ac2HoBi3
Alex-ID
agm005691478
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
453.27
ų
Cell a
8.2239
Å
Cell b
8.2239
Å
Cell c
8.2146
Å
α angle
99.64
°
β angle
99.64
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2HoBi3
Ac
4.00 · 33.3%
Ho
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.9203
eV/atom
Corrected total energy
-59.9203
eV
Raw total energy
-59.9203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4046
eV
DOS at Fermi level
1.8959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

HoBi AcBi

Computed at

2023-08-18 07:52:19.053167

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: agm005691478).

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 agm005691478
data_agm005691478
_cell_length_a     8.22387
_cell_length_b     8.22389
_cell_length_c     8.21459
_cell_angle_alpha  99.64357
_cell_angle_beta   99.64344
_cell_angle_gamma  120.01050
_cell_volume       453.27426
_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
  Ac1 Ac 0.83334 0.16666 0.50000 1.00000
  Ac2 Ac 0.33333 0.66666 0.00000 1.00000
  Ac3 Ac 0.17099 0.82900 0.50000 1.00000
  Ac4 Ac 0.49568 0.50432 0.50000 1.00000
  Ho1 Ho 0.00178 0.99823 1.00000 1.00000
  Ho2 Ho 0.66489 0.33511 1.00000 1.00000
  Bi1 Bi 0.60385 0.93719 0.76978 1.00000
  Bi2 Bi 0.06281 0.39614 0.23022 1.00000
  Bi3 Bi 0.90812 0.58784 0.76449 1.00000
  Bi4 Bi 0.25451 0.24145 0.76449 1.00000
  Bi5 Bi 0.41216 0.09188 0.23551 1.00000
  Bi6 Bi 0.75855 0.74550 0.23551 1.00000
Get direct link