Ce2PrSi2S8Br

Alexandria ALEX

Alex-ID: agm010625317 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ce2PrSi2S8Br

Alex-ID

agm010625317

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

674.36

Å³

Cell a

8.8327

Cell b

8.8327

Cell c

11.0091

α angle

83.83

β angle

96.17

γ angle

127.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce2PrSi2S8Br

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

2.00 · 7.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.8341

eV/atom

Corrected total energy

-175.7364

Raw total energy

-165.1211

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0052

DOS at Fermi level

31.2419

Total magnetisation

4.0005

μB

Additional Information

Prototype ID

ABC2D2E8_41_spg15

Decomposition

Ce2PrSi2S8Br

Computed at

2024-12-30 01:22:25

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: agm010625317).

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 agm010625317
data_agm010625317
_cell_length_a     8.83269
_cell_length_b     8.83269
_cell_length_c     11.00907
_cell_angle_alpha  83.82586
_cell_angle_beta   96.17414
_cell_angle_gamma  127.73511
_cell_volume       674.35889
_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 0.68128 0.07428 0.31502 1.00000
  Ce2 Ce 0.07428 0.68128 0.18498 1.00000
  Ce3 Ce 0.31872 0.92572 0.68498 1.00000
  Ce4 Ce 0.92572 0.31872 0.81502 1.00000
  Pr1 Pr 0.39409 0.39409 0.25000 1.00000
  Pr2 Pr 0.60591 0.60591 0.75000 1.00000
  Si1 Si 0.37365 0.69505 0.96835 1.00000
  Si2 Si 0.69505 0.37365 0.53165 1.00000
  Si3 Si 0.62635 0.30495 0.03165 1.00000
  Si4 Si 0.30495 0.62635 0.46835 1.00000
  S1 S 0.60177 0.89438 0.85331 1.00000
  S2 S 0.89438 0.60177 0.64669 1.00000
  S3 S 0.39823 0.10562 0.14669 1.00000
  S4 S 0.10562 0.39823 0.35331 1.00000
  S5 S 0.27828 0.41239 0.94763 1.00000
  S6 S 0.41239 0.27828 0.55237 1.00000
  S7 S 0.72172 0.58761 0.05237 1.00000
  S8 S 0.58761 0.72172 0.44763 1.00000
  S9 S 0.44553 0.74320 0.15813 1.00000
  S10 S 0.74320 0.44553 0.34187 1.00000
  S11 S 0.55447 0.25680 0.84187 1.00000
  S12 S 0.25680 0.55447 0.65813 1.00000
  S13 S 0.14512 0.71315 0.91542 1.00000
  S14 S 0.71315 0.14512 0.58458 1.00000
  S15 S 0.85488 0.28685 0.08458 1.00000
  S16 S 0.28685 0.85488 0.41542 1.00000
  Br1 Br 0.00207 0.00207 0.75000 1.00000
  Br2 Br 0.99793 0.99793 0.25000 1.00000

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