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RbNp(TlBr3)2

Alexandria ALEX

Alex-ID: agm017374877 · Space group: R3 (#146)

Basic Information

Formula
RbNp(TlBr3)2
Alex-ID
agm017374877
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
426.12
ų
Cell a
8.6571
Å
Cell b
8.6571
Å
Cell c
8.6571
Å
α angle
56.91
°
β angle
56.91
°
γ angle
56.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNp(TlBr3)2
Rb
1.00 · 10.0%
Np
1.00 · 10.0%
Tl
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.2419
eV/atom
Corrected total energy
-41.0975
eV
Raw total energy
-41.0975
eV

Electronic Structure

Indirect band gap
0.2130
eV
Direct band gap
0.2296
eV
DOS at Fermi level
4.5346
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

NpTl2Br5 Rb2NpTlBr6 TlBr

Computed at

2025-02-23 02:44:01

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: agm017374877).

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 agm017374877
data_agm017374877
_cell_length_a     8.65710
_cell_length_b     8.65710
_cell_length_c     8.65710
_cell_angle_alpha  56.91387
_cell_angle_beta   56.91387
_cell_angle_gamma  56.91387
_cell_volume       426.11784
_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 0.18629 0.18629 0.18629 1.00000
  Np1 Np 0.67563 0.67563 0.67563 1.00000
  Tl1 Tl 0.47409 0.47409 0.47409 1.00000
  Tl2 Tl 0.98432 0.98432 0.98432 1.00000
  Br1 Br 0.43527 0.02170 0.78665 1.00000
  Br2 Br 0.78665 0.43527 0.02170 1.00000
  Br3 Br 0.02170 0.78665 0.43527 1.00000
  Br4 Br 0.59123 0.86046 0.31654 1.00000
  Br5 Br 0.31654 0.59123 0.86046 1.00000
  Br6 Br 0.86046 0.31654 0.59123 1.00000
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