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Rb2UPtSe5

Alexandria ALEX

Alex-ID: agm005151663 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2UPtSe5
Alex-ID
agm005151663
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
644.67
ų
Cell a
4.2807
Å
Cell b
10.8528
Å
Cell c
14.1547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UPtSe5
Rb
4.00 · 22.2%
U
2.00 · 11.1%
Pt
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-0.8712
eV/atom
Corrected total energy
-89.2102
eV
Raw total energy
-89.2102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.4972
Total magnetisation
1.4132
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

Rb3(USe3)2 RbPt2Se3 Rb2USe4 PtSe2

Computed at

2023-01-19 13:51:55.716448

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: agm005151663).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005151663
data_agm005151663
_cell_length_a     4.28065
_cell_length_b     10.85280
_cell_length_c     14.15467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.37410
_cell_volume       644.67010
_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 0.87943 0.75887 0.83678 1.00000
  Rb2 Rb 0.12675 0.25349 0.69778 1.00000
  Rb3 Rb 0.12057 0.24113 0.33678 1.00000
  Rb4 Rb 0.87325 0.74651 0.19778 1.00000
  U1 U 0.79334 0.58667 0.52268 1.00000
  U2 U 0.20666 0.41333 0.02268 1.00000
  Pt1 Pt 0.59944 0.19888 0.90639 1.00000
  Pt2 Pt 0.40056 0.80112 0.40639 1.00000
  Se1 Se 0.32939 0.65878 0.02175 1.00000
  Se2 Se 0.71663 0.43326 0.89663 1.00000
  Se3 Se 0.50754 0.01508 0.81015 1.00000
  Se4 Se 0.30644 0.61288 0.64955 1.00000
  Se5 Se 0.92285 0.84569 0.48226 1.00000
  Se6 Se 0.67061 0.34122 0.52175 1.00000
  Se7 Se 0.28337 0.56674 0.39663 1.00000
  Se8 Se 0.49246 0.98492 0.31015 1.00000
  Se9 Se 0.69356 0.38712 0.14955 1.00000
  Se10 Se 0.07715 0.15431 0.98226 1.00000
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