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Rb3Ba(UTe3)2

Alexandria ALEX

Alex-ID: agm045447932 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ba(UTe3)2
Alex-ID
agm045447932
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
498.54
ų
Cell a
8.2036
Å
Cell b
8.2036
Å
Cell c
8.9902
Å
α angle
81.16
°
β angle
98.84
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ba(UTe3)2
Rb
3.00 · 25.0%
Ba
1.00 · 8.3%
U
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0451
eV/atom
Corrected total energy
-58.7926
eV
Raw total energy
-58.7926
eV

Electronic Structure

Indirect band gap
0.0484
eV
Direct band gap
0.0616
eV
DOS at Fermi level
18.5222
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Rb3Ba(UTe3)2

Computed at

2025-01-21 19:46:06

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: agm045447932).

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 agm045447932
data_agm045447932
_cell_length_a     8.20362
_cell_length_b     8.20362
_cell_length_c     8.99025
_cell_angle_alpha  81.16382
_cell_angle_beta   98.83618
_cell_angle_gamma  59.98243
_cell_volume       498.53580
_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 0.15900 0.15900 0.00000 1.00000
  Rb2 Rb 0.84100 0.84100 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33252 0.33252 0.50000 1.00000
  U2 U 0.66748 0.66748 0.50000 1.00000
  Te1 Te 0.43354 0.93072 0.70507 1.00000
  Te2 Te 0.29582 0.70418 0.29682 1.00000
  Te3 Te 0.56646 0.06928 0.29493 1.00000
  Te4 Te 0.06928 0.56646 0.70507 1.00000
  Te5 Te 0.70418 0.29582 0.70318 1.00000
  Te6 Te 0.93072 0.43354 0.29493 1.00000
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