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La3(PrGe)4

Alexandria ALEX

Alex-ID: agm003377129 · Space group: Immm (#71)

Basic Information

Formula
La3(PrGe)4
Alex-ID
agm003377129
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.40
ų
Cell a
4.0702
Å
Cell b
8.9379
Å
Cell c
10.1078
Å
α angle
116.24
°
β angle
101.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrGe)4
La
3.00 · 27.3%
Pr
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.6361
eV/atom
Corrected total energy
-59.3851
eV
Raw total energy
-59.3851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Pr4Ge3 La4Ge3 Pr

Computed at

2022-02-09 03:09:12.825922

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: agm003377129).

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 agm003377129
data_agm003377129
_cell_length_a     4.07020
_cell_length_b     8.93791
_cell_length_c     10.10778
_cell_angle_alpha  116.23987
_cell_angle_beta   101.61532
_cell_angle_gamma  90.00000
_cell_volume       321.40270
_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 0.09288 0.09288 0.18576 1.00000
  La2 La 0.90712 0.90712 0.81424 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.32831 0.15174 0.65663 1.00000
  Pr2 Pr 0.67169 0.49511 0.34337 1.00000
  Pr3 Pr 0.67169 0.84826 0.34337 1.00000
  Pr4 Pr 0.32831 0.50489 0.65663 1.00000
  Ge1 Ge 0.27330 0.77330 0.54660 1.00000
  Ge2 Ge 0.72670 0.22670 0.45340 1.00000
  Ge3 Ge 0.50000 0.77390 1.00000 1.00000
  Ge4 Ge 0.50000 0.22610 0.00000 1.00000
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