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RbTiP2Se7

Alexandria ALEX

Alex-ID: agm013199530 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
RbTiP2Se7
Alex-ID
agm013199530
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
335.07
ų
Cell a
6.9634
Å
Cell b
6.9634
Å
Cell c
7.0556
Å
α angle
83.25
°
β angle
96.75
°
γ angle
84.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiP2Se7
Rb
1.00 · 9.1%
Ti
1.00 · 9.1%
P
2.00 · 18.2%
Se
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.5308
eV/atom
Corrected total energy
-49.9548
eV
Raw total energy
-49.9548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2869
eV
DOS at Fermi level
2.7290
Total magnetisation
0.6362
μB

Additional Information

Prototype ID

ABC2D7_168_spg5

Decomposition

RbTiPSe5 Ti(PSe3)2 Rb4Ti2P6Se25 PSe

Computed at

2025-01-06 20:44:38

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: agm013199530).

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 agm013199530
data_agm013199530
_cell_length_a     6.96343
_cell_length_b     6.96343
_cell_length_c     7.05564
_cell_angle_alpha  83.24679
_cell_angle_beta   96.75321
_cell_angle_gamma  84.16136
_cell_volume       335.06854
_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 0.89745 0.89745 0.50000 1.00000
  Ti1 Ti 0.49953 0.49953 0.00000 1.00000
  P1 P 0.94788 0.34282 0.92269 1.00000
  P2 P 0.34282 0.94788 0.07731 1.00000
  Se1 Se 0.00384 0.00384 0.00000 1.00000
  Se2 Se 0.45440 0.18939 0.22602 1.00000
  Se3 Se 0.67264 0.39181 0.71834 1.00000
  Se4 Se 0.39181 0.67264 0.28166 1.00000
  Se5 Se 0.46647 0.85452 0.82158 1.00000
  Se6 Se 0.85452 0.46647 0.17842 1.00000
  Se7 Se 0.18939 0.45440 0.77398 1.00000
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