CePrBi2(SCl)4

Alexandria ALEX

Alex-ID: agm010367274 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

CePrBi2(SCl)4

Alex-ID

agm010367274

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,347.60

Å³

Cell a

9.3340

Cell b

8.3870

Cell c

17.7100

α angle

76.41

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CePrBi2(SCl)4

4.00 · 8.3%

8.00 · 16.7%

16.00 · 33.3%

Energy & Stability

Energy above hull

0.0625

eV/atom

Formation energy

-1.8055

eV/atom

Corrected total energy

-246.6857

Raw total energy

-236.0703

Electronic Structure

Indirect band gap

0.0013

Direct band gap

0.0030

DOS at Fermi level

29.8003

Total magnetisation

4.0736

μB

Additional Information

Prototype ID

ABC2D4E4_0_spg14

Decomposition

Ce3S5 Bi2S3 PrCl3 CeCl3 Bi

Computed at

2024-08-25 00:10:23.224566

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: agm010367274).

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 agm010367274
data_agm010367274
_cell_length_a     9.33397
_cell_length_b     8.38700
_cell_length_c     17.70995
_cell_angle_alpha  76.41188
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1347.60032
_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 0.37091 0.88403 0.23459 1.00000
  Ce2 Ce 0.87091 0.11597 0.26541 1.00000
  Ce3 Ce 0.62909 0.11597 0.76541 1.00000
  Ce4 Ce 0.12909 0.88403 0.73459 1.00000
  Pr1 Pr 0.39576 0.38356 0.23537 1.00000
  Pr2 Pr 0.89576 0.61644 0.26463 1.00000
  Pr3 Pr 0.60424 0.61644 0.76463 1.00000
  Pr4 Pr 0.10424 0.38356 0.73537 1.00000
  Bi1 Bi 0.53090 0.23397 0.03039 1.00000
  Bi2 Bi 0.03090 0.76603 0.46961 1.00000
  Bi3 Bi 0.46910 0.76603 0.96961 1.00000
  Bi4 Bi 0.96910 0.23397 0.53039 1.00000
  Bi5 Bi 0.63069 0.77323 0.44073 1.00000
  Bi6 Bi 0.13069 0.22677 0.05927 1.00000
  Bi7 Bi 0.36931 0.22677 0.55927 1.00000
  Bi8 Bi 0.86931 0.77323 0.94073 1.00000
  S1 S 0.67154 0.83652 0.29613 1.00000
  S2 S 0.17154 0.16348 0.20387 1.00000
  S3 S 0.32846 0.16348 0.70387 1.00000
  S4 S 0.82846 0.83652 0.79613 1.00000
  S5 S 0.83179 0.55374 0.44800 1.00000
  S6 S 0.33179 0.44626 0.05200 1.00000
  S7 S 0.16821 0.44626 0.55200 1.00000
  S8 S 0.66821 0.55374 0.94800 1.00000
  S9 S 0.82305 0.99628 0.44537 1.00000
  S10 S 0.32305 0.00372 0.05463 1.00000
  S11 S 0.17695 0.00372 0.55463 1.00000
  S12 S 0.67695 0.99628 0.94537 1.00000
  S13 S 0.57666 0.16062 0.17725 1.00000
  S14 S 0.07666 0.83938 0.32275 1.00000
  S15 S 0.42334 0.83938 0.82275 1.00000
  S16 S 0.92334 0.16062 0.67725 1.00000
  Cl1 Cl 0.38817 0.57247 0.35379 1.00000
  Cl2 Cl 0.88817 0.42753 0.14621 1.00000
  Cl3 Cl 0.61183 0.42753 0.64621 1.00000
  Cl4 Cl 0.11183 0.57247 0.85379 1.00000
  Cl5 Cl 0.04702 0.32910 0.34370 1.00000
  Cl6 Cl 0.54702 0.67090 0.15630 1.00000
  Cl7 Cl 0.95298 0.67090 0.65630 1.00000
  Cl8 Cl 0.45298 0.32910 0.84370 1.00000
  Cl9 Cl 0.39618 0.07179 0.35563 1.00000
  Cl10 Cl 0.89618 0.92821 0.14437 1.00000
  Cl11 Cl 0.60382 0.92821 0.64437 1.00000
  Cl12 Cl 0.10382 0.07179 0.85563 1.00000
  Cl13 Cl 0.18372 0.64230 0.18629 1.00000
  Cl14 Cl 0.68372 0.35770 0.31371 1.00000
  Cl15 Cl 0.81628 0.35770 0.81371 1.00000
  Cl16 Cl 0.31628 0.64230 0.68629 1.00000

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