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Ce4Sb3Br

Alexandria ALEX

Alex-ID: agm006010159 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Sb3Br
Alex-ID
agm006010159
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.07
ų
Cell a
4.4976
Å
Cell b
4.4976
Å
Cell c
14.3966
Å
α angle
81.01
°
β angle
81.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sb3Br
Sb
3.00 · 37.5%
Br
1.00 · 12.5%
Ce
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-1.0720
eV/atom
Corrected total energy
-46.3515
eV
Raw total energy
-46.3515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
26.9304
Total magnetisation
4.0699
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Ce2SbBr2 Ce5Sb3Br CeSb

Computed at

2023-09-15 14:08:58.189046

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: agm006010159).

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 agm006010159
data_agm006010159
_cell_length_a     4.49763
_cell_length_b     4.49763
_cell_length_c     14.39655
_cell_angle_alpha  81.01331
_cell_angle_beta   81.01329
_cell_angle_gamma  60.00000
_cell_volume       248.07012
_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
  Sb1 Sb 0.74712 0.74712 0.75863 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.25288 0.25288 0.24137 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.62819 0.62819 0.11543 1.00000
  Ce2 Ce 0.87642 0.87642 0.37075 1.00000
  Ce3 Ce 0.37181 0.37181 0.88457 1.00000
  Ce4 Ce 0.12358 0.12358 0.62925 1.00000
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