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Pa3Cr3Si8

Alexandria ALEX

Alex-ID: agm005695699 · Space group: Immm (#71)

Basic Information

Formula
Pa3Cr3Si8
Alex-ID
agm005695699
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
229.61
ų
Cell a
3.9106
Å
Cell b
8.4333
Å
Cell c
8.3711
Å
α angle
120.25
°
β angle
103.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Cr3Si8
Pa
3.00 · 21.4%
Cr
3.00 · 21.4%
Si
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.3158
eV/atom
Corrected total energy
-105.1709
eV
Raw total energy
-105.1709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
12.5722
Total magnetisation
0.1151
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Cr3Si CrSi2 PaSi2

Computed at

2023-06-29 11:29:23.537755

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: agm005695699).

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 agm005695699
data_agm005695699
_cell_length_a     3.91062
_cell_length_b     8.43328
_cell_length_c     8.37115
_cell_angle_alpha  120.24582
_cell_angle_beta   103.50777
_cell_angle_gamma  90.00000
_cell_volume       229.61000
_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
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.21937 0.21937 0.43874 1.00000
  Pa3 Pa 0.78063 0.78063 0.56126 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 1.00000 0.82553 1.00000 1.00000
  Cr3 Cr 0.00000 0.17447 0.00000 1.00000
  Si1 Si 0.38033 0.08136 0.76067 1.00000
  Si2 Si 0.61967 0.91864 0.23933 1.00000
  Si3 Si 0.38033 0.67931 0.76067 1.00000
  Si4 Si 0.61967 0.32069 0.23933 1.00000
  Si5 Si 0.13846 0.78029 0.27693 1.00000
  Si6 Si 0.86154 0.21971 0.72307 1.00000
  Si7 Si 0.13846 0.49664 0.27693 1.00000
  Si8 Si 0.86154 0.50336 0.72307 1.00000
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