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Pr3(Cr2Ga)2

Alexandria ALEX

Alex-ID: agm002265618 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Cr2Ga)2
Alex-ID
agm002265618
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.06
ų
Cell a
4.4499
Å
Cell b
5.9018
Å
Cell c
8.4425
Å
α angle
113.09
°
β angle
89.93
°
γ angle
112.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Cr2Ga)2
Pr
3.00 · 33.3%
Cr
4.00 · 44.4%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4530
eV/atom
Formation energy
0.1892
eV/atom
Corrected total energy
-57.2014
eV
Raw total energy
-57.2014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.1157
Total magnetisation
1.7424
μB

Additional Information

Prototype ID

A2B3C4_134_spg12

Decomposition

Pr5Ga3 Cr PrGa

Computed at

2018-10-01 10:59:22

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: agm002265618).

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 agm002265618
data_agm002265618
_cell_length_a     4.44988
_cell_length_b     5.90176
_cell_length_c     8.44247
_cell_angle_alpha  113.09037
_cell_angle_beta   89.92729
_cell_angle_gamma  112.16618
_cell_volume       186.05979
_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 0.60311 0.20593 0.34972 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.39689 0.79407 0.65028 1.00000
  Cr1 Cr 0.22830 0.46033 0.91528 1.00000
  Cr2 Cr 0.91716 0.83392 0.39706 1.00000
  Cr3 Cr 0.08284 0.16608 0.60294 1.00000
  Cr4 Cr 0.77170 0.53967 0.08472 1.00000
  Ga1 Ga 0.69878 0.39941 0.75104 1.00000
  Ga2 Ga 0.30122 0.60059 0.24896 1.00000
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