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Pa2Mn5AlSi2

Alexandria ALEX

Alex-ID: agm005133786 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pa2Mn5AlSi2
Alex-ID
agm005133786
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
305.44
ų
Cell a
3.3550
Å
Cell b
9.5415
Å
Cell c
9.5415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Mn5AlSi2
Pa
4.00 · 20.0%
Mn
10.00 · 50.0%
Al
2.00 · 10.0%
Si
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
-0.2315
eV/atom
Corrected total energy
-163.5038
eV
Raw total energy
-163.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5597
Total magnetisation
11.5027
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Pa(Mn2Si)2 PaMnAl

Computed at

2022-07-14 12:47:02.536866

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: agm005133786).

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 agm005133786
data_agm005133786
_cell_length_a     3.35496
_cell_length_b     9.54154
_cell_length_c     9.54154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.43857
_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 0.67445 0.17445 1.00000
  Pa2 Pa 0.00000 0.32555 0.82555 1.00000
  Pa3 Pa 0.00000 0.17445 0.32555 1.00000
  Pa4 Pa 0.00000 0.82555 0.67445 1.00000
  Mn1 Mn 0.50000 0.21189 0.06967 1.00000
  Mn2 Mn 0.50000 0.78811 0.93033 1.00000
  Mn3 Mn 0.50000 0.06967 0.78811 1.00000
  Mn4 Mn 0.50000 0.71189 0.43033 1.00000
  Mn5 Mn 0.50000 0.93033 0.21189 1.00000
  Mn6 Mn 0.50000 0.28811 0.56967 1.00000
  Mn7 Mn 0.50000 0.56967 0.71189 1.00000
  Mn8 Mn 0.50000 0.43033 0.28811 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.12183 0.62183 1.00000
  Si2 Si 0.00000 0.87817 0.37817 1.00000
  Si3 Si 0.00000 0.62183 0.87817 1.00000
  Si4 Si 0.00000 0.37817 0.12183 1.00000
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