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Pa3Si8Mo3

Alexandria ALEX

Alex-ID: agm005695675 · Space group: Immm (#71)

Basic Information

Formula
Pa3Si8Mo3
Alex-ID
agm005695675
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.81
ų
Cell a
4.0833
Å
Cell b
8.4256
Å
Cell c
8.4932
Å
α angle
119.74
°
β angle
103.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Si8Mo3
Pa
3.00 · 21.4%
Si
8.00 · 57.1%
Mo
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
-0.3054
eV/atom
Corrected total energy
-108.6493
eV
Raw total energy
-108.6493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_28_spg71

Decomposition

PaSi2 Si2Mo Pa2Si4Mo3

Computed at

2023-06-29 11:12:30.232926

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: agm005695675).

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 agm005695675
data_agm005695675
_cell_length_a     4.08334
_cell_length_b     8.42556
_cell_length_c     8.49319
_cell_angle_alpha  119.73694
_cell_angle_beta   103.90951
_cell_angle_gamma  90.00000
_cell_volume       243.80658
_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 0.21810 0.21810 0.43620 1.00000
  Pa3 Pa 0.78190 0.78190 0.56380 1.00000
  Si1 Si 0.37122 0.08318 0.74244 1.00000
  Si2 Si 0.62878 0.91682 0.25756 1.00000
  Si3 Si 0.37122 0.65926 0.74244 1.00000
  Si4 Si 0.62878 0.34074 0.25756 1.00000
  Si5 Si 0.14559 0.78427 0.29119 1.00000
  Si6 Si 0.85441 0.21573 0.70881 1.00000
  Si7 Si 0.14559 0.50691 0.29119 1.00000
  Si8 Si 0.85441 0.49309 0.70881 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.80723 1.00000 1.00000
  Mo3 Mo 1.00000 0.19277 0.00000 1.00000
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