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RbUPtSe3

Alexandria ALEX

Alex-ID: agm002355239 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbUPtSe3
Alex-ID
agm002355239
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
332.82
ų
Cell a
4.0636
Å
Cell b
8.0989
Å
Cell c
10.4469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUPtSe3
Se
6.00 · 50.0%
U
2.00 · 16.7%
Rb
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.0290
eV/atom
Corrected total energy
-69.9796
eV
Raw total energy
-69.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.7538
Total magnetisation
2.2258
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Rb3(USe3)2 Rb2U6Pt4Se17 Rb2U(PtSe2)3 UPt3

Computed at

2019-03-02 13:15:22

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: agm002355239).

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 agm002355239
data_agm002355239
_cell_length_a     4.06362
_cell_length_b     8.09891
_cell_length_c     10.44687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.53225
_cell_volume       332.81538
_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
  Se1 Se 0.62240 0.24474 0.04986 1.00000
  Se2 Se 0.37760 0.75527 0.95014 1.00000
  Se3 Se 0.37760 0.75527 0.54986 1.00000
  Se4 Se 0.62240 0.24474 0.45014 1.00000
  Se5 Se 0.06621 0.13264 0.75000 1.00000
  Se6 Se 0.93379 0.86735 0.25000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 1.00000 1.00000
  Rb1 Rb 0.24894 0.49762 0.25000 1.00000
  Rb2 Rb 0.75106 0.50238 0.75000 1.00000
  Pt1 Pt 0.46924 0.93879 0.75000 1.00000
  Pt2 Pt 0.53076 0.06119 0.25000 1.00000
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