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Pr2Re2Si2B

Alexandria ALEX

Alex-ID: agm004544697 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Re2Si2B
Alex-ID
agm004544697
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.72
ų
Cell a
4.1240
Å
Cell b
5.9184
Å
Cell c
6.2759
Å
α angle
72.77
°
β angle
70.82
°
γ angle
69.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Re2Si2B
Pr
2.00 · 28.6%
Re
2.00 · 28.6%
Si
2.00 · 28.6%
B
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.5211
eV/atom
Corrected total energy
-55.6350
eV
Raw total energy
-55.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

Pr2Re3B5 Pr(Re2Si)2 Pr2(ReB2)3 PrSi

Computed at

2022-06-22 00:21:32.492205

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: agm004544697).

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 agm004544697
data_agm004544697
_cell_length_a     4.12405
_cell_length_b     5.91837
_cell_length_c     6.27595
_cell_angle_alpha  72.76630
_cell_angle_beta   70.81861
_cell_angle_gamma  69.60983
_cell_volume       132.72165
_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 0.57670 0.15482 0.69177 1.00000
  Pr2 Pr 0.42330 0.84518 0.30823 1.00000
  Re1 Re 0.21413 0.65629 0.91546 1.00000
  Re2 Re 0.78587 0.34371 0.08454 1.00000
  Si1 Si 0.14219 0.40234 0.31327 1.00000
  Si2 Si 0.85781 0.59766 0.68673 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
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