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Pr5Al4(Si2Ag)2

Alexandria ALEX

Alex-ID: agm009581663 · Space group: Amm2 (#38)

Basic Information

Formula
Pr5Al4(Si2Ag)2
Alex-ID
agm009581663
Elements
4
Sites
15
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
344.44
ų
Cell a
19.0218
Å
Cell b
19.0218
Å
Cell c
4.2401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
167.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Al4(Si2Ag)2
Pr
5.00 · 33.3%
Al
4.00 · 26.7%
Si
4.00 · 26.7%
Ag
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.5587
eV/atom
Corrected total energy
-74.6766
eV
Raw total energy
-74.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3415
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C4D5_0_spg38

Decomposition

PrAlAg PrSi PrAlSi Pr14Ag51

Computed at

2024-05-10 22:58:59.266918

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: agm009581663).

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 agm009581663
data_agm009581663
_cell_length_a     19.02184
_cell_length_b     19.02184
_cell_length_c     4.24013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  167.02602
_cell_volume       344.44323
_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
  Pr1 Pr 0.99407 0.00593 0.50000 1.00000
  Pr2 Pr 0.60396 0.39604 0.50000 1.00000
  Pr3 Pr 0.20351 0.79649 0.50000 1.00000
  Pr4 Pr 0.80041 0.19959 0.50000 1.00000
  Pr5 Pr 0.39734 0.60266 0.50000 1.00000
  Al1 Al 0.26776 0.73224 0.00000 1.00000
  Al2 Al 0.86514 0.13486 0.00000 1.00000
  Al3 Al 0.46355 0.53645 0.00000 1.00000
  Al4 Al 0.53251 0.46749 0.00000 1.00000
  Si1 Si 0.13550 0.86450 0.00000 1.00000
  Si2 Si 0.73579 0.26421 0.00000 1.00000
  Si3 Si 0.33304 0.66696 0.00000 1.00000
  Si4 Si 0.93020 0.06980 0.00000 1.00000
  Ag1 Ag 0.06812 0.93188 0.00000 1.00000
  Ag2 Ag 0.66959 0.33041 0.00000 1.00000
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