CeSb(SBr)2

Alexandria ALEX

Alex-ID: agm005286958 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

CeSb(SBr)2

Alex-ID

agm005286958

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,426.41

Å³

Cell a

9.3107

Cell b

8.6626

Cell c

18.1945

α angle

76.42

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CeSb(SBr)2

8.00 · 16.7%

16.00 · 33.3%

Energy & Stability

Energy above hull

0.0091

eV/atom

Formation energy

-1.4150

eV/atom

Corrected total energy

-241.1754

Raw total energy

-230.5600

Electronic Structure

Indirect band gap

0.0027

Direct band gap

0.0043

DOS at Fermi level

59.3569

Total magnetisation

-0.1762

μB

Additional Information

Prototype ID

ABC2D2_62_spg14

Decomposition

CeBr3 Sb2S3 Ce3S5 Sb

Computed at

2023-04-20 10:46:33.063713

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: agm005286958).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005286958
data_agm005286958
_cell_length_a     9.31067
_cell_length_b     8.66257
_cell_length_c     18.19448
_cell_angle_alpha  76.41597
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1426.41346
_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
  Ce1 Ce 0.13065 0.12183 0.75584 1.00000
  Ce2 Ce 0.13545 0.61379 0.76267 1.00000
  Ce3 Ce 0.63545 0.38621 0.73733 1.00000
  Ce4 Ce 0.63065 0.87817 0.74416 1.00000
  Ce5 Ce 0.36935 0.12183 0.25584 1.00000
  Ce6 Ce 0.86935 0.87817 0.24416 1.00000
  Ce7 Ce 0.86455 0.38621 0.23733 1.00000
  Ce8 Ce 0.36455 0.61379 0.26267 1.00000
  Sb1 Sb 0.45900 0.72633 0.55366 1.00000
  Sb2 Sb 0.65762 0.72131 0.06297 1.00000
  Sb3 Sb 0.15762 0.27869 0.43703 1.00000
  Sb4 Sb 0.84238 0.72131 0.56297 1.00000
  Sb5 Sb 0.54100 0.27367 0.44634 1.00000
  Sb6 Sb 0.04100 0.72633 0.05366 1.00000
  Sb7 Sb 0.95900 0.27367 0.94634 1.00000
  Sb8 Sb 0.34238 0.27869 0.93703 1.00000
  S1 S 0.06188 0.66153 0.19164 1.00000
  S2 S 0.84831 0.51648 0.06033 1.00000
  S3 S 0.56188 0.33847 0.30836 1.00000
  S4 S 0.84884 0.92792 0.05769 1.00000
  S5 S 0.65116 0.92792 0.55769 1.00000
  S6 S 0.15169 0.48352 0.93967 1.00000
  S7 S 0.66595 0.65872 0.20036 1.00000
  S8 S 0.83405 0.65872 0.70036 1.00000
  S9 S 0.33405 0.34128 0.79964 1.00000
  S10 S 0.65169 0.51648 0.56033 1.00000
  S11 S 0.43812 0.66153 0.69164 1.00000
  S12 S 0.34884 0.07208 0.44231 1.00000
  S13 S 0.34831 0.48352 0.43967 1.00000
  S14 S 0.15116 0.07208 0.94231 1.00000
  S15 S 0.93812 0.33847 0.80836 1.00000
  S16 S 0.16595 0.34128 0.29964 1.00000
  Br1 Br 0.44378 0.16086 0.66362 1.00000
  Br2 Br 0.87274 0.55725 0.36688 1.00000
  Br3 Br 0.62726 0.55725 0.86688 1.00000
  Br4 Br 0.17381 0.84382 0.32857 1.00000
  Br5 Br 0.37118 0.91940 0.13779 1.00000
  Br6 Br 0.62882 0.08060 0.86221 1.00000
  Br7 Br 0.12726 0.44275 0.63312 1.00000
  Br8 Br 0.82619 0.15618 0.67143 1.00000
  Br9 Br 0.05622 0.16086 0.16362 1.00000
  Br10 Br 0.55622 0.83914 0.33638 1.00000
  Br11 Br 0.37274 0.44275 0.13312 1.00000
  Br12 Br 0.87118 0.08060 0.36221 1.00000
  Br13 Br 0.67381 0.15618 0.17143 1.00000
  Br14 Br 0.32619 0.84382 0.82857 1.00000
  Br15 Br 0.12882 0.91940 0.63779 1.00000
  Br16 Br 0.94378 0.83914 0.83638 1.00000

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