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LaPr3Ge2

Alexandria ALEX

Alex-ID: agm003424902 · Space group: C2/m (#12)

Basic Information

Formula
LaPr3Ge2
Alex-ID
agm003424902
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.97
ų
Cell a
4.5420
Å
Cell b
10.3205
Å
Cell c
9.6190
Å
α angle
124.74
°
β angle
90.00
°
γ angle
102.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr3Ge2
La
2.00 · 16.7%
Pr
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.5650
eV/atom
Corrected total energy
-63.8075
eV
Raw total energy
-63.8075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
12.1247
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

Pr4Ge3 La4Ge3 Pr

Computed at

2022-02-13 06:01:37.463096

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: agm003424902).

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 agm003424902
data_agm003424902
_cell_length_a     4.54201
_cell_length_b     10.32048
_cell_length_c     9.61896
_cell_angle_alpha  124.74392
_cell_angle_beta   90.00000
_cell_angle_gamma  102.71187
_cell_volume       356.97240
_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
  La1 La 0.88438 0.76875 0.90077 1.00000
  La2 La 0.11562 0.23125 0.09923 1.00000
  Pr1 Pr 0.30899 0.61798 0.50268 1.00000
  Pr2 Pr 0.95098 0.90196 0.59664 1.00000
  Pr3 Pr 0.65141 0.30283 0.82890 1.00000
  Pr4 Pr 0.34859 0.69717 0.17110 1.00000
  Pr5 Pr 0.04902 0.09804 0.40336 1.00000
  Pr6 Pr 0.69101 0.38202 0.49732 1.00000
  Ge1 Ge 0.49201 0.98402 0.85231 1.00000
  Ge2 Ge 0.50799 0.01598 0.14769 1.00000
  Ge3 Ge 0.76213 0.52425 0.23616 1.00000
  Ge4 Ge 0.23787 0.47575 0.76384 1.00000
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