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Ac2YBi3

Alexandria ALEX

Alex-ID: agm005644378 · Space group: C2/m (#12)

Basic Information

Formula
Ac2YBi3
Alex-ID
agm005644378
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
455.72
ų
Cell a
8.2350
Å
Cell b
8.2351
Å
Cell c
8.2301
Å
α angle
99.63
°
β angle
99.63
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2YBi3
Ac
4.00 · 33.3%
Y
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.9447
eV/atom
Corrected total energy
-63.9825
eV
Raw total energy
-63.9825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4200
eV
DOS at Fermi level
1.8145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

YBi AcBi

Computed at

2023-08-25 09:20:32.387911

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: agm005644378).

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 agm005644378
data_agm005644378
_cell_length_a     8.23503
_cell_length_b     8.23506
_cell_length_c     8.23012
_cell_angle_alpha  99.62938
_cell_angle_beta   99.62897
_cell_angle_gamma  119.96167
_cell_volume       455.71643
_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 0.17049 0.82951 0.50000 1.00000
  Ac4 Ac 0.49618 0.50382 0.50000 1.00000
  Y1 Y 0.00154 0.99846 1.00000 1.00000
  Y2 Y 0.66513 0.33487 0.00000 1.00000
  Bi1 Bi 0.60196 0.93530 0.76795 1.00000
  Bi2 Bi 0.06470 0.39804 0.23205 1.00000
  Bi3 Bi 0.90890 0.58748 0.76338 1.00000
  Bi4 Bi 0.25415 0.24223 0.76338 1.00000
  Bi5 Bi 0.41252 0.09110 0.23662 1.00000
  Bi6 Bi 0.75777 0.74585 0.23661 1.00000
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