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SrCe5Sb6

Alexandria ALEX

Alex-ID: agm032155421 · Space group: C2/m (#12)

Basic Information

Formula
SrCe5Sb6
Alex-ID
agm032155421
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.04
ų
Cell a
10.1547
Å
Cell b
10.1547
Å
Cell c
9.1028
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe5Sb6
Sr
1.00 · 8.3%
Ce
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.0260
eV/atom
Corrected total energy
-68.4053
eV
Raw total energy
-68.4053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
29.1119
Total magnetisation
3.7858
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

SrCe2Sb3 CeSb

Computed at

2025-01-22 02:26:22

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: agm032155421).

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 agm032155421
data_agm032155421
_cell_length_a     10.15469
_cell_length_b     10.15469
_cell_length_c     9.10276
_cell_angle_alpha  77.06847
_cell_angle_beta   102.93153
_cell_angle_gamma  154.17037
_cell_volume       398.04405
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.16468 0.83532 0.33317 1.00000
  Ce3 Ce 0.83532 0.16468 0.66683 1.00000
  Ce4 Ce 0.16691 0.83309 0.83292 1.00000
  Ce5 Ce 0.83309 0.16691 0.16708 1.00000
  Sb1 Sb 0.67121 0.32879 0.58607 1.00000
  Sb2 Sb 0.33347 0.66653 0.91694 1.00000
  Sb3 Sb 0.32879 0.67121 0.41393 1.00000
  Sb4 Sb 0.99907 0.00093 0.23610 1.00000
  Sb5 Sb 0.00093 0.99907 0.76390 1.00000
  Sb6 Sb 0.66653 0.33347 0.08306 1.00000
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