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SrCe(InBr4)2

Alexandria ALEX

Alex-ID: agm004908798 · Space group: P2/m (#10)

Basic Information

Formula
SrCe(InBr4)2
Alex-ID
agm004908798
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
481.05
ų
Cell a
7.4299
Å
Cell b
7.0809
Å
Cell c
9.1475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe(InBr4)2
Sr
1.00 · 8.3%
Ce
1.00 · 8.3%
In
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-1.3935
eV/atom
Corrected total energy
-43.2679
eV
Raw total energy
-43.2679
eV

Electronic Structure

Indirect band gap
0.0321
eV
Direct band gap
0.0365
eV
DOS at Fermi level
6.1944
Total magnetisation
0.2207
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

InBr2 Ce2InBr7 CeIn2Br5 SrBr2

Computed at

2022-12-19 06:37:46.345118

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: agm004908798).

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 agm004908798
data_agm004908798
_cell_length_a     7.42986
_cell_length_b     7.08093
_cell_length_c     9.14746
_cell_angle_alpha  89.99729
_cell_angle_beta   90.00478
_cell_angle_gamma  91.65202
_cell_volume       481.05068
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  In1 In 0.49999 0.50000 0.74718 1.00000
  In2 In 0.50001 0.50000 0.25282 1.00000
  Br1 Br 0.14180 0.77455 0.23164 1.00000
  Br2 Br 0.68583 0.77656 0.00002 1.00000
  Br3 Br 0.85824 0.22546 0.23158 1.00000
  Br4 Br 0.85820 0.22545 0.76836 1.00000
  Br5 Br 0.31417 0.22344 0.99998 1.00000
  Br6 Br 0.14176 0.77454 0.76842 1.00000
  Br7 Br 0.66981 0.73429 0.49999 1.00000
  Br8 Br 0.33019 0.26571 0.50001 1.00000
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