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Rb3ErNp3Te8

Alexandria ALEX

Alex-ID: agm050774437 · Space group: C2/m (#12)

Basic Information

Formula
Rb3ErNp3Te8
Alex-ID
agm050774437
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
611.96
ų
Cell a
9.0334
Å
Cell b
9.0334
Å
Cell c
10.1236
Å
α angle
63.39
°
β angle
116.61
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ErNp3Te8
Rb
3.00 · 20.0%
Er
1.00 · 6.7%
Np
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.9510
eV/atom
Corrected total energy
-85.6865
eV
Raw total energy
-85.6865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
21.2122
Total magnetisation
3.8669
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

Rb2(NpTe2)3 RbErTe2

Computed at

2025-03-02 02:47:02

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: agm050774437).

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 agm050774437
data_agm050774437
_cell_length_a     9.03345
_cell_length_b     9.03345
_cell_length_c     10.12364
_cell_angle_alpha  63.39393
_cell_angle_beta   116.60607
_cell_angle_gamma  120.07625
_cell_volume       611.96330
_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 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.73122 0.26878 0.19857 1.00000
  Te2 Te 0.26878 0.73122 0.80143 1.00000
  Te3 Te 0.23400 0.76600 0.19808 1.00000
  Te4 Te 0.76600 0.23400 0.80192 1.00000
  Te5 Te 0.23700 0.26999 0.19703 1.00000
  Te6 Te 0.76300 0.73001 0.80297 1.00000
  Te7 Te 0.73001 0.76300 0.19703 1.00000
  Te8 Te 0.26999 0.23700 0.80297 1.00000
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