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LaNbGe

Alexandria ALEX

Alex-ID: agm002277832 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaNbGe
Alex-ID
agm002277832
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.11
ų
Cell a
4.0921
Å
Cell b
4.0922
Å
Cell c
8.9684
Å
α angle
103.22
°
β angle
103.22
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNbGe
Nb
2.00 · 33.3%
Ge
2.00 · 33.3%
La
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.5553
eV/atom
Corrected total energy
-42.5611
eV
Raw total energy
-42.5611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.7417
Total magnetisation
0.2539
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Nb2Ge La4Ge3 Nb

Computed at

2018-09-10 09:32:48

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: agm002277832).

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 agm002277832
data_agm002277832
_cell_length_a     4.09213
_cell_length_b     4.09219
_cell_length_c     8.96843
_cell_angle_alpha  103.22252
_cell_angle_beta   103.22229
_cell_angle_gamma  90.00652
_cell_volume       142.10792
_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
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.11352 0.11352 0.22676 1.00000
  Ge2 Ge 0.88648 0.88648 0.77324 1.00000
  La1 La 0.67468 0.67468 0.34911 1.00000
  La2 La 0.32532 0.32532 0.65089 1.00000
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