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LaBeCuGe2

Alexandria ALEX

Alex-ID: agm005016247 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
LaBeCuGe2
Alex-ID
agm005016247
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
88.81
ų
Cell a
4.1764
Å
Cell b
4.1764
Å
Cell c
5.8863
Å
α angle
110.78
°
β angle
110.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBeCuGe2
La
1.00 · 20.0%
Be
1.00 · 20.0%
Cu
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.4521
eV/atom
Corrected total energy
-24.3090
eV
Raw total energy
-24.3090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

LaCuGe2 Be5Cu La4Ge7 Ge

Computed at

2022-07-03 22:35:28.276199

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: agm005016247).

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 agm005016247
data_agm005016247
_cell_length_a     4.17639
_cell_length_b     4.17639
_cell_length_c     5.88632
_cell_angle_alpha  110.77836
_cell_angle_beta   110.77836
_cell_angle_gamma  90.00000
_cell_volume       88.81456
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62727 0.62727 0.25454 1.00000
  Ge2 Ge 0.37273 0.37273 0.74546 1.00000
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