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SrCaBi

Alexandria ALEX

Alex-ID: agm005644652 · Space group: P4/nmm (#129)

Basic Information

Formula
SrCaBi
Alex-ID
agm005644652
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
220.27
ų
Cell a
4.9441
Å
Cell b
4.9441
Å
Cell c
9.0111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaBi
Sr
2.00 · 33.3%
Ca
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.7343
eV/atom
Corrected total energy
-19.5508
eV
Raw total energy
-19.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0676
eV
DOS at Fermi level
1.5798
Total magnetisation
1.9615
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

SrCaBi

Computed at

2023-06-17 02:17:52.989943

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: agm005644652).

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 agm005644652
data_agm005644652
_cell_length_a     4.94413
_cell_length_b     4.94413
_cell_length_c     9.01109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       220.27057
_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 0.75000 0.75000 0.35161 1.00000
  Sr2 Sr 0.25000 0.25000 0.64839 1.00000
  Ca1 Ca 0.25000 0.75000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.00000 1.00000
  Bi1 Bi 0.25000 0.25000 0.25829 1.00000
  Bi2 Bi 0.75000 0.75000 0.74171 1.00000
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