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Pm2VSi3

Alexandria ALEX

Alex-ID: agm003435239 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2VSi3
Alex-ID
agm003435239
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.50
ų
Cell a
4.9545
Å
Cell b
7.5322
Å
Cell c
7.5322
Å
α angle
113.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2VSi3
Pm
4.00 · 33.3%
V
2.00 · 16.7%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2391
eV/atom
Formation energy
-0.4736
eV/atom
Corrected total energy
-75.4604
eV
Raw total energy
-75.4604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
5.4109
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_2_spg63

Decomposition

Pm5Si6 V5Si3

Computed at

2022-02-14 16:08:19.457820

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: agm003435239).

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 agm003435239
data_agm003435239
_cell_length_a     4.95446
_cell_length_b     7.53220
_cell_length_c     7.53220
_cell_angle_alpha  113.12422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.50299
_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
  Pm1 Pm 0.75000 0.52947 0.82021 1.00000
  Pm2 Pm 0.25000 0.17979 0.47053 1.00000
  Pm3 Pm 0.25000 0.47053 0.17979 1.00000
  Pm4 Pm 0.75000 0.82021 0.52947 1.00000
  V1 V 0.25000 0.91533 0.91533 1.00000
  V2 V 0.75000 0.08467 0.08467 1.00000
  Si1 Si 0.00000 0.16322 0.83678 1.00000
  Si2 Si 0.50000 0.16322 0.83678 1.00000
  Si3 Si 0.25000 0.62266 0.62266 1.00000
  Si4 Si 0.75000 0.37734 0.37734 1.00000
  Si5 Si 0.50000 0.83678 0.16322 1.00000
  Si6 Si 0.00000 0.83678 0.16322 1.00000
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