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La2Zn3Ge4

Alexandria ALEX

Alex-ID: agm003333902 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
La2Zn3Ge4
Alex-ID
agm003333902
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
370.97
ų
Cell a
5.9534
Å
Cell b
7.9947
Å
Cell c
8.3433
Å
α angle
90.00
°
β angle
110.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn3Ge4
La
4.00 · 22.2%
Zn
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.4663
eV/atom
Corrected total energy
-72.7119
eV
Raw total energy
-72.7119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0818
eV
DOS at Fermi level
9.1544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

La2(ZnGe2)3 La2(Zn2Ge)3 La3(ZnGe2)2

Computed at

2022-01-30 07:44:59.602158

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: agm003333902).

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 agm003333902
data_agm003333902
_cell_length_a     5.95336
_cell_length_b     7.99466
_cell_length_c     8.34334
_cell_angle_alpha  90.00000
_cell_angle_beta   110.90216
_cell_angle_gamma  90.00000
_cell_volume       370.96959
_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 0.11582 0.58220 0.23163 1.00000
  La2 La 0.88418 0.41780 0.76837 1.00000
  La3 La 0.38418 0.08220 0.76837 1.00000
  La4 La 0.61582 0.91780 0.23163 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.53682 0.75000 0.57363 1.00000
  Zn4 Zn 0.96318 0.25000 0.42637 1.00000
  Zn5 Zn 0.46318 0.25000 0.42637 1.00000
  Zn6 Zn 0.03682 0.75000 0.57363 1.00000
  Ge1 Ge 0.70064 0.75000 0.90127 1.00000
  Ge2 Ge 0.79936 0.25000 0.09873 1.00000
  Ge3 Ge 0.29936 0.25000 0.09873 1.00000
  Ge4 Ge 0.20064 0.75000 0.90127 1.00000
  Ge5 Ge 0.18907 0.95212 0.37814 1.00000
  Ge6 Ge 0.81093 0.04788 0.62186 1.00000
  Ge7 Ge 0.31093 0.45212 0.62186 1.00000
  Ge8 Ge 0.68907 0.54788 0.37814 1.00000
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