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Rb3Mg2UTe6

Alexandria ALEX

Alex-ID: agm004644366 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Mg2UTe6
Alex-ID
agm004644366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.08
ų
Cell a
7.6825
Å
Cell b
7.6825
Å
Cell c
8.8913
Å
α angle
98.28
°
β angle
98.28
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Mg2UTe6
Rb
3.00 · 25.0%
Mg
2.00 · 16.7%
U
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.8791
eV/atom
Corrected total energy
-46.7793
eV
Raw total energy
-46.7793
eV

Electronic Structure

Indirect band gap
0.4324
eV
Direct band gap
0.4368
eV
DOS at Fermi level
0.9148
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

RbU2Te5 Rb2Te5 Rb2MgTe2 MgTe

Computed at

2022-06-27 20:49:23.184627

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: agm004644366).

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 agm004644366
data_agm004644366
_cell_length_a     7.68248
_cell_length_b     7.68248
_cell_length_c     8.89126
_cell_angle_alpha  98.27674
_cell_angle_beta   98.27674
_cell_angle_gamma  120.02852
_cell_volume       435.07647
_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 0.16756 0.83244 0.50000 1.00000
  Rb2 Rb 0.83244 0.16756 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.33325 0.66675 0.00000 1.00000
  Mg2 Mg 0.66675 0.33325 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.93600 0.60433 0.80837 1.00000
  Te2 Te 0.73235 0.73235 0.19167 1.00000
  Te3 Te 0.06400 0.39567 0.19163 1.00000
  Te4 Te 0.60433 0.93600 0.80837 1.00000
  Te5 Te 0.26765 0.26765 0.80833 1.00000
  Te6 Te 0.39567 0.06400 0.19163 1.00000
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