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Rb3Np(TiTe3)2

Alexandria ALEX

Alex-ID: agm004623398 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Np(TiTe3)2
Alex-ID
agm004623398
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.39
ų
Cell a
7.4623
Å
Cell b
7.4623
Å
Cell c
8.8868
Å
α angle
98.08
°
β angle
98.08
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Np(TiTe3)2
Rb
3.00 · 25.0%
Np
1.00 · 8.3%
Ti
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.8263
eV/atom
Corrected total energy
-60.3989
eV
Raw total energy
-60.3989
eV

Electronic Structure

Indirect band gap
0.0002
eV
Direct band gap
0.0522
eV
DOS at Fermi level
13.3336
Total magnetisation
6.0005
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Rb(Ti3Te4)4 Rb(TiTe2)4 Rb4TiTe4 RbNpTe2

Computed at

2022-06-30 14:26:12.464752

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: agm004623398).

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 agm004623398
data_agm004623398
_cell_length_a     7.46232
_cell_length_b     7.46232
_cell_length_c     8.88677
_cell_angle_alpha  98.08261
_cell_angle_beta   98.08261
_cell_angle_gamma  120.18896
_cell_volume       410.39098
_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 0.15991 0.84009 0.50000 1.00000
  Rb2 Rb 0.84009 0.15991 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.33000 0.67000 0.00000 1.00000
  Ti2 Ti 0.67000 0.33000 0.00000 1.00000
  Te1 Te 0.93592 0.58251 0.80953 1.00000
  Te2 Te 0.70667 0.70667 0.18522 1.00000
  Te3 Te 0.06408 0.41749 0.19047 1.00000
  Te4 Te 0.58251 0.93592 0.80953 1.00000
  Te5 Te 0.29333 0.29333 0.81478 1.00000
  Te6 Te 0.41749 0.06408 0.19047 1.00000
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