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PrV3Si5

Alexandria ALEX

Alex-ID: agm072808377 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
PrV3Si5
Alex-ID
agm072808377
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
149.69
ų
Cell a
5.3104
Å
Cell b
5.3104
Å
Cell c
6.1293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrV3Si5
Pr
1.00 · 11.1%
V
3.00 · 33.3%
Si
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2041
eV/atom
Formation energy
-0.3710
eV/atom
Corrected total energy
-62.5941
eV
Raw total energy
-62.5941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1358
eV
DOS at Fermi level
4.9526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Pr10Si17 VSi2 V5Si3

Computed at

2024-09-24 20:25:50.599744

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: agm072808377).

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 agm072808377
data_agm072808377
_cell_length_a     5.31037
_cell_length_b     5.31037
_cell_length_c     6.12933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.69032
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.66667 0.33333 0.81396 1.00000
  Si3 Si 0.33333 0.66667 0.18604 1.00000
  Si4 Si 0.33333 0.66667 0.81396 1.00000
  Si5 Si 0.66667 0.33333 0.18604 1.00000
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