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AcScBi

Alexandria ALEX

Alex-ID: agm005688951 · Space group: I4/mmm (#139)

Basic Information

Formula
AcScBi
Alex-ID
agm005688951
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.28
ų
Cell a
4.7349
Å
Cell b
4.7349
Å
Cell c
9.3318
Å
α angle
104.70
°
β angle
104.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcScBi
Ac
2.00 · 33.3%
Sc
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.6113
eV/atom
Corrected total energy
-32.3096
eV
Raw total energy
-32.3096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.5223
Total magnetisation
1.1191
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Sc AcBi

Computed at

2023-06-18 09:04:32.809433

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: agm005688951).

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 agm005688951
data_agm005688951
_cell_length_a     4.73490
_cell_length_b     4.73490
_cell_length_c     9.33183
_cell_angle_alpha  104.69633
_cell_angle_beta   104.69634
_cell_angle_gamma  90.00000
_cell_volume       195.28384
_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 0.67240 0.67240 0.34481 1.00000
  Ac2 Ac 0.32760 0.32760 0.65519 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.12032 0.12032 0.24064 1.00000
  Bi2 Bi 0.87968 0.87968 0.75936 1.00000
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