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Rb4Dy3NpTe8

Alexandria ALEX

Alex-ID: agm004731385 · Space group: R-3m (#166)

Basic Information

Formula
Rb4Dy3NpTe8
Alex-ID
agm004731385
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
613.32
ų
Cell a
9.1023
Å
Cell b
10.0343
Å
Cell c
9.0992
Å
α angle
116.94
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Dy3NpTe8
Rb
4.00 · 25.0%
Dy
3.00 · 18.8%
Np
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.2524
eV/atom
Corrected total energy
-75.7938
eV
Raw total energy
-75.7938
eV

Electronic Structure

Indirect band gap
0.1270
eV
Direct band gap
0.2069
eV
DOS at Fermi level
6.1885
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

RbNpTe2 RbDyTe2

Computed at

2023-02-05 05:16:34.062695

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: agm004731385).

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 agm004731385
data_agm004731385
_cell_length_a     9.10233
_cell_length_b     10.03431
_cell_length_c     9.09917
_cell_angle_alpha  116.93627
_cell_angle_beta   120.01147
_cell_angle_gamma  90.00000
_cell_volume       613.32148
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.23574 0.69990 0.96455 1.00000
  Te2 Te 0.23553 0.70013 0.47107 1.00000
  Te3 Te 0.26700 0.30117 0.53399 1.00000
  Te4 Te 0.72881 0.69990 0.96455 1.00000
  Te5 Te 0.27119 0.30010 0.03545 1.00000
  Te6 Te 0.73300 0.69883 0.46601 1.00000
  Te7 Te 0.76447 0.29987 0.52893 1.00000
  Te8 Te 0.76426 0.30010 0.03545 1.00000
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