Cs2U(PtS2)3

Alexandria ALEX

Alex-ID: agm005265206 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula

Cs2U(PtS2)3

Alex-ID

agm005265206

Elements

Sites

Space group

Fmmm (#69)

Crystal system

orthorhombic

Volume

659.62

Å³

Cell a

11.5935

Cell b

9.8736

Cell c

9.2454

α angle

74.58

β angle

55.18

γ angle

50.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2U(PtS2)3

4.00 · 16.7%

2.00 · 8.3%

6.00 · 25.0%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.2972

eV/atom

Corrected total energy

-143.1917

Raw total energy

-135.2302

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0022

DOS at Fermi level

14.6593

Total magnetisation

4.0097

μB

Additional Information

Prototype ID

AB2C3D6_75_spg69

Decomposition

Cs2U(PtS2)3

Computed at

2023-05-10 05:21:26.161245

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: agm005265206).

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 agm005265206
data_agm005265206
_cell_length_a     11.59354
_cell_length_b     9.87359
_cell_length_c     9.24542
_cell_angle_alpha  74.57631
_cell_angle_beta   55.18251
_cell_angle_gamma  50.24118
_cell_volume       659.62335
_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 0.75000 0.75000 0.75000 1.00000
  Cs2 Cs 0.25000 0.25000 0.25000 1.00000
  Cs3 Cs 0.32064 0.67936 0.32064 1.00000
  Cs4 Cs 0.67936 0.32064 0.67936 1.00000
  U1 U 0.83347 0.83347 0.16653 1.00000
  U2 U 0.16653 0.16653 0.83347 1.00000
  Pt1 Pt 0.50231 0.17256 0.49769 1.00000
  Pt2 Pt 0.82744 0.49769 0.17256 1.00000
  Pt3 Pt 0.49769 0.82744 0.50231 1.00000
  Pt4 Pt 0.17256 0.50231 0.82744 1.00000
  Pt5 Pt 0.82906 0.17094 0.17094 1.00000
  Pt6 Pt 0.17094 0.82906 0.82906 1.00000
  S1 S 0.81006 0.98723 0.39499 1.00000
  S2 S 0.80772 0.39499 0.98723 1.00000
  S3 S 0.39499 0.80772 0.81006 1.00000
  S4 S 0.98723 0.81006 0.80772 1.00000
  S5 S 0.18994 0.01277 0.60501 1.00000
  S6 S 0.19228 0.60501 0.01277 1.00000
  S7 S 0.60501 0.19228 0.18994 1.00000
  S8 S 0.01277 0.18994 0.19228 1.00000
  S9 S 0.80501 0.60194 0.39806 1.00000
  S10 S 0.19499 0.39806 0.60194 1.00000
  S11 S 0.39806 0.19499 0.80501 1.00000
  S12 S 0.60194 0.80501 0.19499 1.00000

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