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La3(PrGe2)2

Alexandria ALEX

Alex-ID: agm005676971 · Space group: P2_1/c (#14)

Basic Information

Formula
La3(PrGe2)2
Alex-ID
agm005676971
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
510.64
ų
Cell a
8.0494
Å
Cell b
9.0966
Å
Cell c
8.1865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrGe2)2
La
6.00 · 33.3%
Pr
4.00 · 22.2%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.8132
eV/atom
Corrected total energy
-100.2771
eV
Raw total energy
-100.2771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Pr4Ge3 La4Ge3 PrGe

Computed at

2023-06-27 05:57:09.557658

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: agm005676971).

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 agm005676971
data_agm005676971
_cell_length_a     8.04940
_cell_length_b     9.09658
_cell_length_c     8.18649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.58480
_cell_volume       510.63541
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.64133 0.20439 0.81966 1.00000
  La4 La 0.85867 0.79561 0.31966 1.00000
  La5 La 0.35867 0.79561 0.18034 1.00000
  La6 La 0.14133 0.20439 0.68034 1.00000
  Pr1 Pr 0.51248 0.22867 0.33749 1.00000
  Pr2 Pr 0.98752 0.77133 0.83749 1.00000
  Pr3 Pr 0.48752 0.77133 0.66251 1.00000
  Pr4 Pr 0.01248 0.22867 0.16251 1.00000
  Ge1 Ge 0.77247 0.08929 0.46835 1.00000
  Ge2 Ge 0.72753 0.91071 0.96835 1.00000
  Ge3 Ge 0.22753 0.91071 0.53165 1.00000
  Ge4 Ge 0.27247 0.08929 0.03165 1.00000
  Ge5 Ge 0.88655 0.50330 0.12120 1.00000
  Ge6 Ge 0.61345 0.49670 0.62120 1.00000
  Ge7 Ge 0.11345 0.49670 0.87880 1.00000
  Ge8 Ge 0.38655 0.50330 0.37880 1.00000
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