Cs3Er(SbS4)2

Alexandria ALEX

Alex-ID: agm011665568 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs3Er(SbS4)2

Alex-ID

agm011665568

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,054.55

Å³

Cell a

11.7101

Cell b

11.7101

Cell c

9.7780

α angle

77.28

β angle

77.28

γ angle

119.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Er(SbS4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0367

eV/atom

Formation energy

-1.3077

eV/atom

Corrected total energy

-133.4084

Raw total energy

-122.7930

Electronic Structure

Indirect band gap

1.8904

Direct band gap

1.9484

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB2C3D8_80_spg15

Decomposition

Cs3SbS4 CsEr3S5 CsSbS6 CsSbS2

Computed at

2024-10-16 11:38:35.438495

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: agm011665568).

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 agm011665568
data_agm011665568
_cell_length_a     11.71010
_cell_length_b     11.71010
_cell_length_c     9.77800
_cell_angle_alpha  77.27583
_cell_angle_beta   77.27583
_cell_angle_gamma  119.14199
_cell_volume       1054.55442
_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
  Cs1 Cs 0.99941 0.00059 0.75000 1.00000
  Cs2 Cs 0.00059 0.99941 0.25000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.50000 1.00000
  Cs5 Cs 0.73501 0.26499 0.25000 1.00000
  Cs6 Cs 0.26499 0.73501 0.75000 1.00000
  Er1 Er 0.74138 0.25862 0.75000 1.00000
  Er2 Er 0.25862 0.74138 0.25000 1.00000
  Sb1 Sb 0.36086 0.09509 0.89963 1.00000
  Sb2 Sb 0.90491 0.63914 0.60037 1.00000
  Sb3 Sb 0.63914 0.90491 0.10037 1.00000
  Sb4 Sb 0.09509 0.36086 0.39963 1.00000
  S1 S 0.26505 0.22760 0.86327 1.00000
  S2 S 0.77240 0.73495 0.63673 1.00000
  S3 S 0.73495 0.77240 0.13673 1.00000
  S4 S 0.22760 0.26505 0.36327 1.00000
  S5 S 0.82975 0.14617 0.95266 1.00000
  S6 S 0.85383 0.17025 0.54734 1.00000
  S7 S 0.17025 0.85383 0.04734 1.00000
  S8 S 0.14617 0.82975 0.45266 1.00000
  S9 S 0.46929 0.80653 0.99421 1.00000
  S10 S 0.19347 0.53071 0.50579 1.00000
  S11 S 0.53071 0.19347 0.00579 1.00000
  S12 S 0.80653 0.46929 0.49421 1.00000
  S13 S 0.88689 0.49041 0.82561 1.00000
  S14 S 0.50959 0.11311 0.67439 1.00000
  S15 S 0.11311 0.50959 0.17439 1.00000
  S16 S 0.49041 0.88689 0.32561 1.00000

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