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SrCeI6

Alexandria ALEX

Alex-ID: agm078096832 · Space group: P2_1/m (#11)

Basic Information

Formula
SrCeI6
Alex-ID
agm078096832
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
833.27
ų
Cell a
7.8279
Å
Cell b
7.8763
Å
Cell c
14.1640
Å
α angle
90.34
°
β angle
90.18
°
γ angle
107.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCeI6
Sr
2.00 · 12.5%
Ce
2.00 · 12.5%
I
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.3203
eV/atom
Corrected total energy
-54.9726
eV
Raw total energy
-54.9726
eV

Electronic Structure

Indirect band gap
0.6704
eV
Direct band gap
0.6704
eV
DOS at Fermi level
-1.5107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1557_spg11

Decomposition

SrCeI6

Computed at

2025-01-10 07:31:36

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: agm078096832).

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 agm078096832
data_agm078096832
_cell_length_a     7.82790
_cell_length_b     7.87625
_cell_length_c     14.16403
_cell_angle_alpha  90.33787
_cell_angle_beta   90.17883
_cell_angle_gamma  107.40438
_cell_volume       833.26976
_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 0.49830 0.74118 0.75166 1.00000
  Sr2 Sr 0.50170 0.25882 0.24834 1.00000
  Ce1 Ce 0.00174 0.75879 0.24856 1.00000
  Ce2 Ce 0.99826 0.24121 0.75144 1.00000
  I1 I 0.23480 0.47219 0.90382 1.00000
  I2 I 0.76147 0.01015 0.59930 1.00000
  I3 I 0.76423 0.01502 0.90375 1.00000
  I4 I 0.23186 0.46852 0.59924 1.00000
  I5 I 0.23853 0.98985 0.40070 1.00000
  I6 I 0.76520 0.52781 0.09618 1.00000
  I7 I 0.76814 0.53148 0.40076 1.00000
  I8 I 0.23577 0.98498 0.09625 1.00000
  I9 I 0.76808 0.00134 0.24834 1.00000
  I10 I 0.23588 0.51670 0.24862 1.00000
  I11 I 0.76412 0.48330 0.75138 1.00000
  I12 I 0.23192 0.99866 0.75166 1.00000
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