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PaMn(Al4Si)2

Alexandria ALEX

Alex-ID: agm004885337 · Space group: C2/m (#12)

Basic Information

Formula
PaMn(Al4Si)2
Alex-ID
agm004885337
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.90
ų
Cell a
4.6375
Å
Cell b
4.6375
Å
Cell c
10.5576
Å
α angle
90.79
°
β angle
90.79
°
γ angle
66.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMn(Al4Si)2
Pa
1.00 · 8.3%
Mn
1.00 · 8.3%
Al
8.00 · 66.7%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2318
eV/atom
Formation energy
-0.0068
eV/atom
Corrected total energy
-59.5598
eV
Raw total energy
-59.5598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.9630
Total magnetisation
0.6807
μB

Additional Information

Prototype ID

ABC2D8_304_spg12

Decomposition

MnAl6 PaAlSi2 Al

Computed at

2022-08-10 05:10:16.592109

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: agm004885337).

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 agm004885337
data_agm004885337
_cell_length_a     4.63745
_cell_length_b     4.63745
_cell_length_c     10.55764
_cell_angle_alpha  90.79232
_cell_angle_beta   90.79232
_cell_angle_gamma  66.31339
_cell_volume       207.89608
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.71447 0.20235 0.80472 1.00000
  Al2 Al 0.67862 0.67862 0.97283 1.00000
  Al3 Al 0.67369 0.67369 0.64843 1.00000
  Al4 Al 0.32631 0.32631 0.35157 1.00000
  Al5 Al 0.32138 0.32138 0.02717 1.00000
  Al6 Al 0.20235 0.71447 0.80472 1.00000
  Al7 Al 0.79765 0.28553 0.19528 1.00000
  Al8 Al 0.28553 0.79765 0.19528 1.00000
  Si1 Si 0.66176 0.66176 0.38089 1.00000
  Si2 Si 0.33824 0.33824 0.61911 1.00000
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