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Pm2VSi4Ir3

Alexandria ALEX

Alex-ID: agm004522326 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pm2VSi4Ir3
Alex-ID
agm004522326
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
175.61
ų
Cell a
4.1803
Å
Cell b
4.1803
Å
Cell c
10.0490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2VSi4Ir3
Pm
2.00 · 20.0%
V
1.00 · 10.0%
Si
4.00 · 40.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.8780
eV/atom
Corrected total energy
-75.6745
eV
Raw total energy
-75.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3115
Total magnetisation
2.0849
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pm3(SiIr)4 V5Si3 Pm(SiIr)2 PmSi

Computed at

2022-06-21 21:53:04.567037

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: agm004522326).

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 agm004522326
data_agm004522326
_cell_length_a     4.18033
_cell_length_b     4.18033
_cell_length_c     10.04897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.60768
_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 0.50000 0.00000 0.24527 1.00000
  Pm2 Pm 0.00000 0.50000 0.75473 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.63393 1.00000
  Si4 Si 0.00000 0.50000 0.36607 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.87754 1.00000
  Ir3 Ir 0.00000 0.50000 0.12246 1.00000
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