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SrTiBi3

Alexandria ALEX

Alex-ID: agm005882467 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
SrTiBi3
Alex-ID
agm005882467
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
617.21
ų
Cell a
6.4673
Å
Cell b
6.6047
Å
Cell c
14.4495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTiBi3
Sr
4.00 · 20.0%
Ti
4.00 · 20.0%
Bi
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.4046
eV/atom
Corrected total energy
-93.0011
eV
Raw total energy
-93.0011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
14.9760
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_352_spg57

Decomposition

Sr2Bi3 Ti8Bi9 SrBi2

Computed at

2023-07-06 03:19:48.624075

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: agm005882467).

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 agm005882467
data_agm005882467
_cell_length_a     6.46730
_cell_length_b     6.60471
_cell_length_c     14.44953
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       617.20576
_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 0.48720 0.69165 1.00000
  Sr2 Sr 0.25000 0.51280 0.30835 1.00000
  Sr3 Sr 0.75000 0.98720 0.30835 1.00000
  Sr4 Sr 0.25000 0.01280 0.69165 1.00000
  Ti1 Ti 0.50000 0.25000 0.08898 1.00000
  Ti2 Ti 1.00000 0.75000 0.91102 1.00000
  Ti3 Ti 0.50000 0.75000 0.91102 1.00000
  Ti4 Ti 0.00000 0.25000 0.08898 1.00000
  Bi1 Bi 0.00000 0.25000 0.49579 1.00000
  Bi2 Bi 0.50000 0.75000 0.50421 1.00000
  Bi3 Bi 1.00000 0.75000 0.50421 1.00000
  Bi4 Bi 0.50000 0.25000 0.49579 1.00000
  Bi5 Bi 0.25000 0.11026 0.93400 1.00000
  Bi6 Bi 0.75000 0.88974 0.06600 1.00000
  Bi7 Bi 0.25000 0.61026 0.06600 1.00000
  Bi8 Bi 0.75000 0.38974 0.93400 1.00000
  Bi9 Bi 0.25000 0.50942 0.78847 1.00000
  Bi10 Bi 0.75000 0.49058 0.21153 1.00000
  Bi11 Bi 0.25000 0.00942 0.21153 1.00000
  Bi12 Bi 0.75000 0.99058 0.78847 1.00000
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