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Pr3(ScGe2)2

Alexandria ALEX

Alex-ID: agm003337697 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(ScGe2)2
Alex-ID
agm003337697
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.27
ų
Cell a
4.2228
Å
Cell b
6.5781
Å
Cell c
9.1422
Å
α angle
110.62
°
β angle
90.00
°
γ angle
108.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(ScGe2)2
Pr
3.00 · 33.3%
Sc
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.7544
eV/atom
Corrected total energy
-52.2739
eV
Raw total energy
-52.2739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Pr2Sc3Ge4 Pr4Ge3 PrGe

Computed at

2022-01-30 02:27:14.587879

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: agm003337697).

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 agm003337697
data_agm003337697
_cell_length_a     4.22277
_cell_length_b     6.57806
_cell_length_c     9.14218
_cell_angle_alpha  110.61573
_cell_angle_beta   90.00000
_cell_angle_gamma  108.72180
_cell_volume       223.27253
_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 0.61394 0.22787 0.70211 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.38606 0.77213 0.29789 1.00000
  Sc1 Sc 0.68545 0.37091 0.35235 1.00000
  Sc2 Sc 0.31455 0.62909 0.64765 1.00000
  Ge1 Ge 0.71597 0.43194 0.06676 1.00000
  Ge2 Ge 0.28403 0.56806 0.93324 1.00000
  Ge3 Ge 0.91886 0.83773 0.57557 1.00000
  Ge4 Ge 0.08114 0.16227 0.42443 1.00000
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