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RbNp2Te4As

Alexandria ALEX

Alex-ID: agm004779892 · Space group: Cmcm (#63)

Basic Information

Formula
RbNp2Te4As
Alex-ID
agm004779892
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
576.42
ų
Cell a
4.3471
Å
Cell b
9.9053
Å
Cell c
13.7212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNp2Te4As
Rb
2.00 · 12.5%
Np
4.00 · 25.0%
Te
8.00 · 50.0%
As
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.5484
eV/atom
Corrected total energy
-96.9045
eV
Raw total energy
-96.9045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
42.3168
Total magnetisation
15.3355
μB

Additional Information

Prototype ID

ABC2D4_373_spg63

Decomposition

Rb2NpTe3 NpTe3 NpTeAs

Computed at

2023-01-21 17:33:29.164658

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: agm004779892).

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 agm004779892
data_agm004779892
_cell_length_a     4.34708
_cell_length_b     9.90526
_cell_length_c     13.72117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.67571
_cell_volume       576.41942
_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 0.18756 0.37511 0.75000 1.00000
  Rb2 Rb 0.81244 0.62489 0.25000 1.00000
  Np1 Np 0.41796 0.83593 0.61192 1.00000
  Np2 Np 0.58204 0.16407 0.11192 1.00000
  Np3 Np 0.58204 0.16407 0.38808 1.00000
  Np4 Np 0.41796 0.83593 0.88808 1.00000
  Te1 Te 0.20157 0.40315 0.08960 1.00000
  Te2 Te 0.79843 0.59685 0.58960 1.00000
  Te3 Te 0.79843 0.59685 0.91040 1.00000
  Te4 Te 0.20157 0.40315 0.41040 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.00000 0.00000 0.00000 1.00000
  Te7 Te 0.53817 0.07635 0.75000 1.00000
  Te8 Te 0.46183 0.92365 0.25000 1.00000
  As1 As 0.88664 0.77329 0.75000 1.00000
  As2 As 0.11336 0.22671 0.25000 1.00000
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