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LaCrGe3

Alexandria ALEX

Alex-ID: agm002145383 · Space group: I4mm (#107)

Basic Information

Formula
LaCrGe3
Alex-ID
agm002145383
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
101.65
ų
Cell a
4.4865
Å
Cell b
4.4865
Å
Cell c
5.9618
Å
α angle
112.08
°
β angle
112.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCrGe3
Cr
1.00 · 20.0%
Ge
3.00 · 60.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.3383
eV/atom
Corrected total energy
-30.0944
eV
Raw total energy
-30.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4448
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

LaCrGe3

Computed at

2018-05-23 11:01:26

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: agm002145383).

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 agm002145383
data_agm002145383
_cell_length_a     4.48648
_cell_length_b     4.48648
_cell_length_c     5.96176
_cell_angle_alpha  112.07502
_cell_angle_beta   112.07502
_cell_angle_gamma  89.99672
_cell_volume       101.64993
_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
  Cr1 Cr 0.23656 0.23656 0.47316 1.00000
  Ge1 Ge 0.81923 0.31893 0.63853 1.00000
  Ge2 Ge 0.00849 0.00849 0.01633 1.00000
  Ge3 Ge 0.31893 0.81923 0.63853 1.00000
  La1 La 0.56056 0.56056 0.12098 1.00000
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