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Rb4Tb3U4

Alexandria ALEX

Alex-ID: agm009453976 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Tb3U4
Alex-ID
agm009453976
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.22
ų
Cell a
9.8844
Å
Cell b
9.8844
Å
Cell c
13.8354
Å
α angle
67.66
°
β angle
67.66
°
γ angle
20.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tb3U4
Rb
4.00 · 36.4%
Tb
3.00 · 27.3%
U
4.00 · 36.4%

Energy & Stability

Energy above hull
0.8210
eV/atom
Formation energy
0.8210
eV/atom
Corrected total energy
-53.8893
eV
Raw total energy
-53.8893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
25.6677
Total magnetisation
6.4001
μB

Additional Information

Prototype ID

A3B4C4_135_spg2

Decomposition

Rb Tb U

Computed at

2024-07-05 21:56:04.154290

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: agm009453976).

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 agm009453976
data_agm009453976
_cell_length_a     9.88442
_cell_length_b     9.88442
_cell_length_c     13.83536
_cell_angle_alpha  67.65806
_cell_angle_beta   67.65806
_cell_angle_gamma  20.28215
_cell_volume       432.22428
_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 0.88421 0.88421 0.62599 1.00000
  Rb2 Rb 0.11579 0.11579 0.37401 1.00000
  Rb3 Rb 0.47447 0.47447 0.27046 1.00000
  Rb4 Rb 0.52553 0.52553 0.72954 1.00000
  Tb1 Tb 0.81211 0.81211 0.17199 1.00000
  Tb2 Tb 0.18789 0.18789 0.82801 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  U1 U 0.70087 0.70087 0.02747 1.00000
  U2 U 0.27308 0.27308 0.42989 1.00000
  U3 U 0.29913 0.29913 0.97253 1.00000
  U4 U 0.72692 0.72692 0.57011 1.00000
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