Navigation

HEAS Data Platform · Materials Science Database

AcY4Bi5

Alexandria ALEX

Alex-ID: agm006126830 · Space group: C2/m (#12)

Basic Information

Formula
AcY4Bi5
Alex-ID
agm006126830
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.44
ų
Cell a
4.5675
Å
Cell b
7.8981
Å
Cell c
10.2156
Å
α angle
75.09
°
β angle
77.08
°
γ angle
73.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY4Bi5
Ac
1.00 · 10.0%
Y
4.00 · 40.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.9006
eV/atom
Corrected total energy
-58.3711
eV
Raw total energy
-58.3711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1675
eV
DOS at Fermi level
2.0420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

YBi AcBi

Computed at

2023-10-18 07:45:24

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: agm006126830).

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 agm006126830
data_agm006126830
_cell_length_a     4.56752
_cell_length_b     7.89811
_cell_length_c     10.21561
_cell_angle_alpha  75.08954
_cell_angle_beta   77.08203
_cell_angle_gamma  73.19277
_cell_volume       336.44440
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.59488 0.20689 0.60335 1.00000
  Y2 Y 0.20243 0.38753 0.20762 1.00000
  Y3 Y 0.79757 0.61247 0.79238 1.00000
  Y4 Y 0.40512 0.79311 0.39665 1.00000
  Bi1 Bi 0.20484 0.90435 0.68597 1.00000
  Bi2 Bi 0.79516 0.09565 0.31403 1.00000
  Bi3 Bi 0.38995 0.32589 0.89421 1.00000
  Bi4 Bi 0.00000 0.50000 0.50000 1.00000
  Bi5 Bi 0.61005 0.67411 0.10579 1.00000
Get direct link