Navigation

HEAS Data Platform · Materials Science Database

LaBeGe3

Alexandria ALEX

Alex-ID: agm003043800 · Space group: Cmcm (#63)

Basic Information

Formula
LaBeGe3
Alex-ID
agm003043800
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.17
ų
Cell a
10.5193
Å
Cell b
10.5193
Å
Cell c
4.8375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBeGe3
Be
2.00 · 20.0%
Ge
6.00 · 60.0%
La
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6707
eV/atom
Formation energy
0.2493
eV/atom
Corrected total energy
-42.5188
eV
Raw total energy
-42.5188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.8063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1184_spg63

Decomposition

La3(BeGe2)2 Ge Be

Computed at

2016-03-27 13:27:21

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: agm003043800).

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 agm003043800
data_agm003043800
_cell_length_a     10.51931
_cell_length_b     10.51931
_cell_length_c     4.83746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.40872
_cell_volume       256.16950
_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
  Be1 Be 0.37625 0.62375 0.25000 1.00000
  Be2 Be 0.62375 0.37625 0.75000 1.00000
  Ge1 Ge 0.52778 0.96465 0.25000 1.00000
  Ge2 Ge 0.03535 0.47222 0.25000 1.00000
  Ge3 Ge 0.96465 0.52778 0.75000 1.00000
  Ge4 Ge 0.47222 0.03535 0.75000 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Ge6 Ge 0.00000 0.00000 0.50000 1.00000
  La1 La 0.13746 0.86254 0.25000 1.00000
  La2 La 0.86254 0.13746 0.75000 1.00000
Get direct link