Navigation

HEAS Data Platform · Materials Science Database

SrAc2Bi3

Alexandria ALEX

Alex-ID: agm003429985 · Space group: Immm (#71)

Basic Information

Formula
SrAc2Bi3
Alex-ID
agm003429985
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
245.95
ų
Cell a
4.8507
Å
Cell b
6.8853
Å
Cell c
8.4831
Å
α angle
113.94
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc2Bi3
Sr
1.00 · 16.7%
Ac
2.00 · 33.3%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.8837
eV/atom
Corrected total energy
-26.8516
eV
Raw total energy
-26.8516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6423
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Sr11Bi10 Sr2Bi3 AcBi

Computed at

2022-02-14 21:26:15.687471

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: agm003429985).

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 agm003429985
data_agm003429985
_cell_length_a     4.85066
_cell_length_b     6.88527
_cell_length_c     8.48311
_cell_angle_alpha  113.94265
_cell_angle_beta   106.61273
_cell_angle_gamma  90.00000
_cell_volume       245.94532
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.83468 0.83468 0.16935 1.00000
  Ac2 Ac 0.16532 0.16532 0.83065 1.00000
  Bi1 Bi 0.82985 0.32985 0.15971 1.00000
  Bi2 Bi 0.17015 0.67015 0.84029 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
Get direct link