Navigation

HEAS Data Platform · Materials Science Database

SrCe3Bi4

Alexandria ALEX

Alex-ID: agm006027751 · Space group: Cmmm (#65)

Basic Information

Formula
SrCe3Bi4
Alex-ID
agm006027751
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.44
ų
Cell a
4.6534
Å
Cell b
8.0628
Å
Cell c
8.0612
Å
α angle
70.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe3Bi4
Sr
1.00 · 12.5%
Bi
4.00 · 50.0%
Ce
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.8010
eV/atom
Corrected total energy
-41.4227
eV
Raw total energy
-41.4227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
15.5841
Total magnetisation
1.9929
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

SrCe2Bi3 CeBi

Computed at

2023-10-06 13:22:00.835060

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: agm006027751).

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 agm006027751
data_agm006027751
_cell_length_a     4.65343
_cell_length_b     8.06279
_cell_length_c     8.06124
_cell_angle_alpha  70.68763
_cell_angle_beta   89.99815
_cell_angle_gamma  89.99833
_cell_volume       285.43527
_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 0.49996 0.50012 0.99995 1.00000
  Bi1 Bi 0.99996 0.76285 0.73720 1.00000
  Bi2 Bi 0.49970 0.75558 0.25544 1.00000
  Bi3 Bi 0.99996 0.23739 0.26272 1.00000
  Bi4 Bi 0.50020 0.24464 0.74452 1.00000
  Ce1 Ce 0.49996 0.00012 0.49997 1.00000
  Ce2 Ce 0.99994 0.00012 0.99999 1.00000
  Ce3 Ce 0.99996 0.50011 0.49998 1.00000
Get direct link