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Rb3NaNp3Te8

Alexandria ALEX

Alex-ID: agm004697641 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3NaNp3Te8
Alex-ID
agm004697641
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
607.83
ų
Cell a
9.0650
Å
Cell b
9.0663
Å
Cell c
10.0165
Å
α angle
116.91
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NaNp3Te8
Rb
3.00 · 20.0%
Na
1.00 · 6.7%
Np
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.8239
eV/atom
Corrected total energy
-80.5362
eV
Raw total energy
-80.5362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
29.3167
Total magnetisation
8.9986
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Rb2(NpTe2)3 Rb3Na(NpTe3)2 NpTe3 Na2NpTe3

Computed at

2023-02-09 06:36:49.733865

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: agm004697641).

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 agm004697641
data_agm004697641
_cell_length_a     9.06504
_cell_length_b     9.06635
_cell_length_c     10.01650
_cell_angle_alpha  116.91464
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99522
_cell_volume       607.83233
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26696 0.53392 0.30037 1.00000
  Te2 Te 0.73304 0.46608 0.69963 1.00000
  Te3 Te 0.75604 0.51208 0.30291 1.00000
  Te4 Te 0.24396 0.48792 0.69709 1.00000
  Te5 Te 0.75497 0.04623 0.30256 1.00000
  Te6 Te 0.24503 0.95377 0.69744 1.00000
  Te7 Te 0.29126 0.04623 0.30256 1.00000
  Te8 Te 0.70874 0.95377 0.69744 1.00000
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