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PrBeGaPt2

Alexandria ALEX

Alex-ID: agm005017966 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
PrBeGaPt2
Alex-ID
agm005017966
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.61
ų
Cell a
4.1093
Å
Cell b
4.1093
Å
Cell c
6.2064
Å
α angle
109.33
°
β angle
109.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBeGaPt2
Pr
1.00 · 20.0%
Be
1.00 · 20.0%
Ga
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.7998
eV/atom
Corrected total energy
-27.7146
eV
Raw total energy
-27.7146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pr2Ga5Pt3 PrGaPt PrBe2Pt3 Be5Pt

Computed at

2022-07-03 22:35:03.336360

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: agm005017966).

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 agm005017966
data_agm005017966
_cell_length_a     4.10928
_cell_length_b     4.10928
_cell_length_c     6.20641
_cell_angle_alpha  109.33257
_cell_angle_beta   109.33257
_cell_angle_gamma  90.00000
_cell_volume       92.60698
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.62456 0.62456 0.24913 1.00000
  Pt2 Pt 0.37544 0.37544 0.75087 1.00000
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