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SrCe2SmBi4

Alexandria ALEX

Alex-ID: agm031889205 · Space group: P2/m (#10)

Basic Information

Formula
SrCe2SmBi4
Alex-ID
agm031889205
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
282.59
ų
Cell a
8.0702
Å
Cell b
4.6397
Å
Cell c
8.0019
Å
α angle
90.00
°
β angle
109.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe2SmBi4
Sr
1.00 · 12.5%
Ce
2.00 · 25.0%
Sm
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.8316
eV/atom
Corrected total energy
-40.4575
eV
Raw total energy
-40.4575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
8.7199
Total magnetisation
1.0128
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeSm4Bi5 SrCe2Bi3 Sr11Bi10 CeBi2

Computed at

2025-04-01 20:27:07

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: agm031889205).

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 agm031889205
data_agm031889205
_cell_length_a     8.07016
_cell_length_b     4.63974
_cell_length_c     8.00192
_cell_angle_alpha  90.00000
_cell_angle_beta   109.41258
_cell_angle_gamma  90.00000
_cell_volume       282.58573
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.76258 0.00000 0.76354 1.00000
  Bi2 Bi 0.23742 0.00000 0.23646 1.00000
  Bi3 Bi 0.24459 0.50000 0.75571 1.00000
  Bi4 Bi 0.75541 0.50000 0.24429 1.00000
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