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Rb2VPdS4

Alexandria ALEX

Alex-ID: agm017709092 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2VPdS4
Alex-ID
agm017709092
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
457.78
ų
Cell a
13.7474
Å
Cell b
12.3418
Å
Cell c
7.2729
Å
α angle
84.81
°
β angle
63.39
°
γ angle
31.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2VPdS4
Rb
4.00 · 25.0%
V
2.00 · 12.5%
Pd
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.2878
eV/atom
Corrected total energy
-86.1179
eV
Raw total energy
-80.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
16.2513
Total magnetisation
0.8818
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

V5S8 Rb2Pd3S4 Rb3VS4

Computed at

2024-11-13 18:57:14.947925

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: agm017709092).

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 agm017709092
data_agm017709092
_cell_length_a     13.74735
_cell_length_b     12.34181
_cell_length_c     7.27288
_cell_angle_alpha  84.81446
_cell_angle_beta   63.39110
_cell_angle_gamma  31.79444
_cell_volume       457.78144
_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 0.17793 0.17793 0.82207 1.00000
  Rb2 Rb 0.82207 0.82207 0.17793 1.00000
  Rb3 Rb 0.07207 0.07207 0.42793 1.00000
  Rb4 Rb 0.42793 0.42793 0.07207 1.00000
  V1 V 0.25000 0.25000 0.25000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75000 0.75000 0.75000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  S1 S 0.07187 0.82239 0.73868 1.00000
  S2 S 0.36707 0.73868 0.82239 1.00000
  S3 S 0.73868 0.36707 0.07187 1.00000
  S4 S 0.82239 0.07187 0.36707 1.00000
  S5 S 0.17813 0.42761 0.51132 1.00000
  S6 S 0.88293 0.51132 0.42761 1.00000
  S7 S 0.51132 0.88293 0.17813 1.00000
  S8 S 0.42761 0.17813 0.88293 1.00000
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