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AcSc2Bi3

Alexandria ALEX

Alex-ID: agm016599733 · Space group: C2/m (#12)

Basic Information

Formula
AcSc2Bi3
Alex-ID
agm016599733
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.61
ų
Cell a
7.7806
Å
Cell b
7.7806
Å
Cell c
7.7575
Å
α angle
80.25
°
β angle
99.75
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSc2Bi3
Ac
2.00 · 16.7%
Sc
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.7202
eV/atom
Corrected total energy
-65.4711
eV
Raw total energy
-65.4711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
2.3371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

ScBi AcBi

Computed at

2025-04-14 06:56:09

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: agm016599733).

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 agm016599733
data_agm016599733
_cell_length_a     7.78060
_cell_length_b     7.78060
_cell_length_c     7.75749
_cell_angle_alpha  80.24948
_cell_angle_beta   99.75052
_cell_angle_gamma  59.98856
_cell_volume       382.60955
_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 0.66412 0.66412 0.00000 1.00000
  Ac2 Ac 0.33588 0.33588 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.82415 0.82415 0.50000 1.00000
  Sc4 Sc 0.17585 0.17585 0.50000 1.00000
  Bi1 Bi 0.78415 0.21585 0.28046 1.00000
  Bi2 Bi 0.21585 0.78415 0.71954 1.00000
  Bi3 Bi 0.08997 0.59743 0.27363 1.00000
  Bi4 Bi 0.40257 0.91003 0.27363 1.00000
  Bi5 Bi 0.59743 0.08997 0.72637 1.00000
  Bi6 Bi 0.91003 0.40257 0.72637 1.00000
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