Navigation

HEAS Data Platform · Materials Science Database

Pa3CrSi7

Alexandria ALEX

Alex-ID: agm005992328 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pa3CrSi7
Alex-ID
agm005992328
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
397.33
ų
Cell a
3.9282
Å
Cell b
9.6208
Å
Cell c
10.7395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3CrSi7
Pa
6.00 · 27.3%
Cr
2.00 · 9.1%
Si
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.3522
eV/atom
Corrected total energy
-159.9093
eV
Raw total energy
-159.9093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
21.1286
Total magnetisation
3.9116
μB

Additional Information

Prototype ID

AB3C7_168_spg63

Decomposition

Cr3Si CrSi2 PaSi2

Computed at

2023-08-12 21:20:34.775819

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: agm005992328).

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 agm005992328
data_agm005992328
_cell_length_a     3.92822
_cell_length_b     9.62078
_cell_length_c     10.73952
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  101.77991
_cell_volume       397.32518
_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 0.11007 0.22013 0.44742 1.00000
  Pa2 Pa 0.88993 0.77987 0.55258 1.00000
  Pa3 Pa 0.23330 0.46659 0.75000 1.00000
  Pa4 Pa 0.76670 0.53341 0.25000 1.00000
  Pa5 Pa 0.11007 0.22013 0.05258 1.00000
  Pa6 Pa 0.88993 0.77987 0.94742 1.00000
  Cr1 Cr 0.94805 0.89610 0.25000 1.00000
  Cr2 Cr 0.05195 0.10390 0.75000 1.00000
  Si1 Si 0.38664 0.77328 0.75000 1.00000
  Si2 Si 0.61336 0.22672 0.25000 1.00000
  Si3 Si 0.50086 0.00171 0.38351 1.00000
  Si4 Si 0.49914 0.99829 0.61649 1.00000
  Si5 Si 0.49914 0.99829 0.88351 1.00000
  Si6 Si 0.50086 0.00171 0.11649 1.00000
  Si7 Si 0.37667 0.75335 0.35582 1.00000
  Si8 Si 0.62333 0.24665 0.64418 1.00000
  Si9 Si 0.27175 0.54349 0.46126 1.00000
  Si10 Si 0.72825 0.45651 0.53874 1.00000
  Si11 Si 0.72825 0.45651 0.96126 1.00000
  Si12 Si 0.27175 0.54349 0.03874 1.00000
  Si13 Si 0.37667 0.75335 0.14418 1.00000
  Si14 Si 0.62333 0.24665 0.85582 1.00000
Get direct link