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PrGaSi

Alexandria ALEX

Alex-ID: agm005603798 · Space group: Immm (#71)

Basic Information

Formula
PrGaSi
Alex-ID
agm005603798
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.94
ų
Cell a
4.1924
Å
Cell b
5.9857
Å
Cell c
5.9857
Å
α angle
74.39
°
β angle
69.50
°
γ angle
69.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGaSi
Pr
2.00 · 33.3%
Ga
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.6879
eV/atom
Corrected total energy
-30.6001
eV
Raw total energy
-30.6001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
1.0446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6741_spg2

Decomposition

PrGaSi

Computed at

2023-06-18 10:52:27.927370

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: agm005603798).

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 agm005603798
data_agm005603798
_cell_length_a     4.19235
_cell_length_b     5.98572
_cell_length_c     5.98572
_cell_angle_alpha  74.39173
_cell_angle_beta   69.50068
_cell_angle_gamma  69.50068
_cell_volume       129.93799
_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 0.75303 0.74697 0.74697 1.00000
  Pr2 Pr 0.24697 0.25303 0.25303 1.00000
  Ga1 Ga 1.00000 0.83157 0.16843 1.00000
  Ga2 Ga 0.00000 0.16843 0.83157 1.00000
  Si1 Si 0.50000 0.66389 0.33611 1.00000
  Si2 Si 0.50000 0.33611 0.66389 1.00000
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