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Pr8(InGe3)3

Alexandria ALEX

Alex-ID: agm008201823 · Space group: C2/m (#12)

Basic Information

Formula
Pr8(InGe3)3
Alex-ID
agm008201823
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
504.52
ų
Cell a
5.9669
Å
Cell b
5.9669
Å
Cell c
21.1027
Å
α angle
80.90
°
β angle
80.90
°
γ angle
42.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8(InGe3)3
Pr
8.00 · 40.0%
In
3.00 · 15.0%
Ge
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.6985
eV/atom
Corrected total energy
-102.1066
eV
Raw total energy
-102.1066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8C9_3_spg12

Decomposition

Pr3Ge5 Pr2InGe2 PrGe

Computed at

2024-03-15 03:20:23.992379

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: agm008201823).

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 agm008201823
data_agm008201823
_cell_length_a     5.96692
_cell_length_b     5.96692
_cell_length_c     21.10266
_cell_angle_alpha  80.90240
_cell_angle_beta   80.90240
_cell_angle_gamma  42.95288
_cell_volume       504.51735
_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 0.53952 0.53952 0.32128 1.00000
  Pr2 Pr 0.30033 0.30033 0.06903 1.00000
  Pr3 Pr 0.02522 0.02522 0.82370 1.00000
  Pr4 Pr 0.78342 0.78342 0.57177 1.00000
  Pr5 Pr 0.21658 0.21658 0.42823 1.00000
  Pr6 Pr 0.97478 0.97478 0.17630 1.00000
  Pr7 Pr 0.69967 0.69967 0.93097 1.00000
  Pr8 Pr 0.46048 0.46048 0.67872 1.00000
  In1 In 0.74442 0.74442 0.75020 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.25558 0.25558 0.24980 1.00000
  Ge1 Ge 0.82992 0.82992 0.32432 1.00000
  Ge2 Ge 0.58281 0.58281 0.07439 1.00000
  Ge3 Ge 0.31410 0.31410 0.82486 1.00000
  Ge4 Ge 0.07206 0.07206 0.57480 1.00000
  Ge5 Ge 0.92794 0.92794 0.42520 1.00000
  Ge6 Ge 0.68590 0.68590 0.17514 1.00000
  Ge7 Ge 0.41719 0.41719 0.92561 1.00000
  Ge8 Ge 0.17008 0.17008 0.67568 1.00000
  Ge9 Ge 0.00000 0.00000 0.00000 1.00000
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