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Ac3PaSi7

Alexandria ALEX

Alex-ID: agm005992473 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac3PaSi7
Alex-ID
agm005992473
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
519.93
ų
Cell a
4.3997
Å
Cell b
10.0991
Å
Cell c
11.9895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PaSi7
Ac
6.00 · 27.3%
Pa
2.00 · 9.1%
Si
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.5176
eV/atom
Corrected total energy
-130.9579
eV
Raw total energy
-130.9579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.9049
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C7_168_spg63

Decomposition

Ac3Si5 PaSi2

Computed at

2023-08-12 21:03:59.539471

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: agm005992473).

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 agm005992473
data_agm005992473
_cell_length_a     4.39968
_cell_length_b     10.09906
_cell_length_c     11.98948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.58139
_cell_volume       519.93203
_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
  Ac1 Ac 0.10623 0.21246 0.44996 1.00000
  Ac2 Ac 0.89377 0.78754 0.55004 1.00000
  Ac3 Ac 0.24578 0.49156 0.75000 1.00000
  Ac4 Ac 0.75422 0.50844 0.25000 1.00000
  Ac5 Ac 0.10623 0.21246 0.05004 1.00000
  Ac6 Ac 0.89377 0.78754 0.94996 1.00000
  Pa1 Pa 0.94998 0.89997 0.25000 1.00000
  Pa2 Pa 0.05002 0.10003 0.75000 1.00000
  Si1 Si 0.43017 0.86034 0.75000 1.00000
  Si2 Si 0.56983 0.13966 0.25000 1.00000
  Si3 Si 0.48685 0.97370 0.40261 1.00000
  Si4 Si 0.51315 0.02630 0.59739 1.00000
  Si5 Si 0.51315 0.02630 0.90261 1.00000
  Si6 Si 0.48685 0.97370 0.09739 1.00000
  Si7 Si 0.36599 0.73199 0.35032 1.00000
  Si8 Si 0.63401 0.26801 0.64968 1.00000
  Si9 Si 0.26904 0.53808 0.46935 1.00000
  Si10 Si 0.73096 0.46192 0.53065 1.00000
  Si11 Si 0.73096 0.46192 0.96935 1.00000
  Si12 Si 0.26904 0.53808 0.03065 1.00000
  Si13 Si 0.36599 0.73199 0.14968 1.00000
  Si14 Si 0.63401 0.26801 0.85032 1.00000
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