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Rb2Sr(UTe3)2

Alexandria ALEX

Alex-ID: agm011569860 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Sr(UTe3)2
Alex-ID
agm011569860
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.14
ų
Cell a
7.9411
Å
Cell b
7.9411
Å
Cell c
9.0698
Å
α angle
82.20
°
β angle
97.80
°
γ angle
59.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sr(UTe3)2
Rb
2.00 · 18.2%
Sr
1.00 · 9.1%
U
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0036
eV/atom
Corrected total energy
-56.0911
eV
Raw total energy
-56.0911
eV

Electronic Structure

Indirect band gap
0.0250
eV
Direct band gap
0.0265
eV
DOS at Fermi level
9.5626
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Sr(UTe3)2

Computed at

2025-03-07 07:30:04

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: agm011569860).

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 agm011569860
data_agm011569860
_cell_length_a     7.94110
_cell_length_b     7.94110
_cell_length_c     9.06978
_cell_angle_alpha  82.19783
_cell_angle_beta   97.80217
_cell_angle_gamma  59.34054
_cell_volume       473.13589
_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 0.83983 0.83983 0.00000 1.00000
  Rb2 Rb 0.16017 0.16017 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33413 0.33413 0.50000 1.00000
  U2 U 0.66587 0.66587 0.50000 1.00000
  Te1 Te 0.29853 0.70147 0.29856 1.00000
  Te2 Te 0.57981 0.06110 0.30142 1.00000
  Te3 Te 0.70147 0.29853 0.70144 1.00000
  Te4 Te 0.93890 0.42019 0.30142 1.00000
  Te5 Te 0.42019 0.93890 0.69858 1.00000
  Te6 Te 0.06110 0.57981 0.69858 1.00000
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