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Rb2Nd(USe3)2

Alexandria ALEX

Alex-ID: agm004584244 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Nd(USe3)2
Alex-ID
agm004584244
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.33
ų
Cell a
7.3550
Å
Cell b
7.3550
Å
Cell c
8.5441
Å
α angle
98.02
°
β angle
98.02
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Nd(USe3)2
Rb
2.00 · 18.2%
Nd
1.00 · 9.1%
U
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.4099
eV/atom
Corrected total energy
-65.7363
eV
Raw total energy
-65.7363
eV

Electronic Structure

Indirect band gap
0.1075
eV
Direct band gap
0.1193
eV
DOS at Fermi level
14.1197
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

RbNdSe2 Rb(USe2)2

Computed at

2022-06-24 22:20:21.644654

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: agm004584244).

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 agm004584244
data_agm004584244
_cell_length_a     7.35500
_cell_length_b     7.35500
_cell_length_c     8.54412
_cell_angle_alpha  98.02305
_cell_angle_beta   98.02305
_cell_angle_gamma  120.23750
_cell_volume       383.32761
_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 0.83546 0.16454 0.00000 1.00000
  Rb2 Rb 0.16454 0.83546 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33414 0.66586 0.50000 1.00000
  U2 U 0.66586 0.33414 0.50000 1.00000
  Se1 Se 0.72028 0.72028 0.69404 1.00000
  Se2 Se 0.06143 0.40570 0.69270 1.00000
  Se3 Se 0.27972 0.27972 0.30596 1.00000
  Se4 Se 0.40570 0.06143 0.69270 1.00000
  Se5 Se 0.93857 0.59430 0.30730 1.00000
  Se6 Se 0.59430 0.93857 0.30730 1.00000
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