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La2Er3Ge4

Alexandria ALEX

Alex-ID: agm005677012 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La2Er3Ge4
Alex-ID
agm005677012
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
455.56
ų
Cell a
7.6975
Å
Cell b
7.9223
Å
Cell c
7.9436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Er3Ge4
La
4.00 · 22.2%
Er
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8879
eV/atom
Corrected total energy
-100.0072
eV
Raw total energy
-100.0072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9872
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

La2Er3Ge4

Computed at

2023-06-27 03:47:23.006726

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: agm005677012).

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 agm005677012
data_agm005677012
_cell_length_a     7.69752
_cell_length_b     7.92234
_cell_length_c     7.94361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.87832
_cell_volume       455.55655
_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 0.56881 0.19371 0.32278 1.00000
  La2 La 0.93119 0.80629 0.82278 1.00000
  La3 La 0.43119 0.80629 0.67722 1.00000
  La4 La 0.06881 0.19371 0.17722 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.74783 0.24769 0.83297 1.00000
  Er4 Er 0.75217 0.75231 0.33297 1.00000
  Er5 Er 0.25217 0.75231 0.16703 1.00000
  Er6 Er 0.24783 0.24769 0.66703 1.00000
  Ge1 Ge 0.85267 0.08475 0.54071 1.00000
  Ge2 Ge 0.64733 0.91525 0.04071 1.00000
  Ge3 Ge 0.14733 0.91525 0.45929 1.00000
  Ge4 Ge 0.35267 0.08475 0.95929 1.00000
  Ge5 Ge 0.86375 0.49362 0.13277 1.00000
  Ge6 Ge 0.63625 0.50638 0.63277 1.00000
  Ge7 Ge 0.13625 0.50638 0.86723 1.00000
  Ge8 Ge 0.36375 0.49362 0.36723 1.00000
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