Navigation

HEAS Data Platform · Materials Science Database

Pr2CrGeO6

Alexandria ALEX

Alex-ID: agm002364985 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2CrGeO6
Alex-ID
agm002364985
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.06
ų
Cell a
5.6656
Å
Cell b
5.4612
Å
Cell c
5.7406
Å
α angle
61.64
°
β angle
57.91
°
γ angle
61.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CrGeO6
Pr
2.00 · 20.0%
Cr
1.00 · 10.0%
Ge
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-2.9269
eV/atom
Corrected total energy
-82.8269
eV
Raw total energy
-76.6002
eV

Electronic Structure

Indirect band gap
1.9097
eV
Direct band gap
1.9097
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Pr2GeO5 PrCrO3 Pr2Ge2O7 Ge

Computed at

2019-02-16 03:47:56

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: agm002364985).

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 agm002364985
data_agm002364985
_cell_length_a     5.66559
_cell_length_b     5.46120
_cell_length_c     5.74056
_cell_angle_alpha  61.64316
_cell_angle_beta   57.91038
_cell_angle_gamma  61.26789
_cell_volume       126.05806
_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 0.76798 0.75129 0.73052 1.00000
  Pr2 Pr 0.23282 0.24951 0.27029 1.00000
  Cr1 Cr 0.00039 0.00040 0.00039 1.00000
  Ge1 Ge 0.50040 0.50040 0.50039 1.00000
  O1 O 0.20216 0.80450 0.68118 1.00000
  O2 O 0.79983 0.68596 0.31871 1.00000
  O3 O 0.62293 0.28274 0.81421 1.00000
  O4 O 0.37788 0.71808 0.18659 1.00000
  O5 O 0.20097 0.31483 0.68210 1.00000
  O6 O 0.79863 0.19631 0.31961 1.00000
Get direct link