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Pr2Al5Ag4

Alexandria ALEX

Alex-ID: agm005652957 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Al5Ag4
Alex-ID
agm005652957
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
232.15
ų
Cell a
5.5432
Å
Cell b
5.5619
Å
Cell c
9.1165
Å
α angle
81.29
°
β angle
72.30
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al5Ag4
Pr
2.00 · 18.2%
Al
5.00 · 45.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-42.8540
eV
Raw total energy
-42.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Pr2(AlAg)5 PrAl3Ag Pr3Al7Ag2

Computed at

2023-06-21 09:45:29.522092

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: agm005652957).

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 agm005652957
data_agm005652957
_cell_length_a     5.54318
_cell_length_b     5.56188
_cell_length_c     9.11650
_cell_angle_alpha  81.28624
_cell_angle_beta   72.30086
_cell_angle_gamma  60.11120
_cell_volume       232.14816
_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 0.88524 0.00000 0.22952 1.00000
  Pr2 Pr 0.11476 1.00000 0.77048 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Ag1 Ag 0.79361 0.67437 0.73841 1.00000
  Ag2 Ag 0.20639 0.32563 0.26159 1.00000
  Ag3 Ag 0.53202 0.67437 0.26159 1.00000
  Ag4 Ag 0.46798 0.32563 0.73841 1.00000
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