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RbNaNpTe3

Alexandria ALEX

Alex-ID: agm005035889 · Space group: P2_1/m (#11)

Basic Information

Formula
RbNaNpTe3
Alex-ID
agm005035889
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
468.53
ų
Cell a
4.6515
Å
Cell b
9.7648
Å
Cell c
10.8256
Å
α angle
107.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaNpTe3
Rb
2.00 · 16.7%
Na
2.00 · 16.7%
Np
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.7958
eV/atom
Corrected total energy
-58.8546
eV
Raw total energy
-58.8546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.3055
Total magnetisation
5.9997
μB

Additional Information

Prototype ID

ABCD3_406_spg11

Decomposition

Na2NpTe3 Rb3Na(NpTe3)2

Computed at

2022-07-06 06:15:17.652742

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: agm005035889).

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 agm005035889
data_agm005035889
_cell_length_a     4.65152
_cell_length_b     9.76481
_cell_length_c     10.82556
_cell_angle_alpha  107.66424
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.52679
_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 0.25000 0.22637 0.26096 1.00000
  Rb2 Rb 0.75000 0.77363 0.73904 1.00000
  Na1 Na 0.25000 0.07358 0.60168 1.00000
  Na2 Na 0.75000 0.92642 0.39832 1.00000
  Np1 Np 0.25000 0.67726 0.14689 1.00000
  Np2 Np 0.75000 0.32274 0.85311 1.00000
  Te1 Te 0.75000 0.87226 0.11204 1.00000
  Te2 Te 0.25000 0.12774 0.88796 1.00000
  Te3 Te 0.25000 0.74711 0.43847 1.00000
  Te4 Te 0.75000 0.25289 0.56153 1.00000
  Te5 Te 0.75000 0.46804 0.14885 1.00000
  Te6 Te 0.25000 0.53196 0.85115 1.00000
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