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La2MgGe

Alexandria ALEX

Alex-ID: agm003628752 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La2MgGe
Alex-ID
agm003628752
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
238.37
ų
Cell a
4.3755
Å
Cell b
6.4002
Å
Cell c
9.2026
Å
α angle
112.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MgGe
La
4.00 · 50.0%
Mg
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-0.4221
eV/atom
Corrected total energy
-35.5103
eV
Raw total energy
-35.5103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.8674
Total magnetisation
0.6457
μB

Additional Information

Prototype ID

ABC2_4529_spg11

Decomposition

La4Ge3 LaMg LaMg3

Computed at

2022-04-14 15:48:13.289109

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: agm003628752).

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 agm003628752
data_agm003628752
_cell_length_a     4.37553
_cell_length_b     6.40022
_cell_length_c     9.20262
_cell_angle_alpha  112.34241
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.36644
_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 0.75000 0.19299 0.42702 1.00000
  La2 La 0.25000 0.80701 0.57298 1.00000
  La3 La 0.25000 0.76691 0.07918 1.00000
  La4 La 0.75000 0.23309 0.92082 1.00000
  Mg1 Mg 0.25000 0.36363 0.22011 1.00000
  Mg2 Mg 0.75000 0.63637 0.77989 1.00000
  Ge1 Ge 0.75000 0.65384 0.30180 1.00000
  Ge2 Ge 0.25000 0.34616 0.69820 1.00000
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