Rb2U(PtSe2)3

Alexandria ALEX

Alex-ID: agm005249202 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula

Rb2U(PtSe2)3

Alex-ID

agm005249202

Elements

Sites

Space group

Fmmm (#69)

Crystal system

orthorhombic

Volume

704.15

Å³

Cell a

11.8358

Cell b

10.1577

Cell c

9.3828

α angle

74.44

β angle

55.77

γ angle

49.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2U(PtSe2)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

-0.8465

eV/atom

Corrected total energy

-125.1789

Raw total energy

-125.1789

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

14.0925

Total magnetisation

4.0202

μB

Additional Information

Prototype ID

AB2C3D6_75_spg69

Decomposition

Rb2U(PtSe2)3

Computed at

2023-05-10 05:09:52.034836

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: agm005249202).

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 agm005249202
data_agm005249202
_cell_length_a     11.83584
_cell_length_b     10.15772
_cell_length_c     9.38282
_cell_angle_alpha  74.44088
_cell_angle_beta   55.76803
_cell_angle_gamma  49.79110
_cell_volume       704.15225
_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
  Rb1 Rb 0.75000 0.75000 0.75000 1.00000
  Rb2 Rb 0.25000 0.25000 0.25000 1.00000
  Rb3 Rb 0.35178 0.64822 0.35178 1.00000
  Rb4 Rb 0.64822 0.35178 0.64822 1.00000
  U1 U 0.16731 0.16731 0.83269 1.00000
  U2 U 0.83269 0.83269 0.16731 1.00000
  Pt1 Pt 0.49684 0.83213 0.50316 1.00000
  Pt2 Pt 0.16787 0.50316 0.83213 1.00000
  Pt3 Pt 0.50316 0.16787 0.49684 1.00000
  Pt4 Pt 0.83213 0.49684 0.16787 1.00000
  Pt5 Pt 0.16630 0.83370 0.83370 1.00000
  Pt6 Pt 0.83370 0.16630 0.16630 1.00000
  Se1 Se 0.40084 0.80172 0.81761 1.00000
  Se2 Se 0.97982 0.81761 0.80172 1.00000
  Se3 Se 0.81761 0.97982 0.40084 1.00000
  Se4 Se 0.80172 0.40084 0.97982 1.00000
  Se5 Se 0.59916 0.19828 0.18239 1.00000
  Se6 Se 0.02018 0.18239 0.19828 1.00000
  Se7 Se 0.18239 0.02018 0.59916 1.00000
  Se8 Se 0.19828 0.59916 0.02018 1.00000
  Se9 Se 0.40540 0.18816 0.81184 1.00000
  Se10 Se 0.59460 0.81184 0.18816 1.00000
  Se11 Se 0.81184 0.59460 0.40540 1.00000
  Se12 Se 0.18816 0.40540 0.59460 1.00000

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