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La3(CrGe)4

Alexandria ALEX

Alex-ID: agm002145642 · Space group: Immm (#71)

Basic Information

Formula
La3(CrGe)4
Alex-ID
agm002145642
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
239.58
ų
Cell a
4.2626
Å
Cell b
4.4071
Å
Cell c
13.1170
Å
α angle
99.66
°
β angle
99.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(CrGe)4
Cr
4.00 · 36.4%
Ge
4.00 · 36.4%
La
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2502
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-74.6926
eV
Raw total energy
-74.6926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.2765
Total magnetisation
13.5838
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

La3Ge5 Cr LaGe

Computed at

2018-07-04 18:44:06

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: agm002145642).

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 agm002145642
data_agm002145642
_cell_length_a     4.26261
_cell_length_b     4.40712
_cell_length_c     13.11705
_cell_angle_alpha  99.66377
_cell_angle_beta   99.36759
_cell_angle_gamma  90.00262
_cell_volume       239.58331
_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 0.40168 0.90205 0.80436 1.00000
  Cr2 Cr 0.25099 0.25082 0.50161 1.00000
  Cr3 Cr 0.74943 0.74924 0.49840 1.00000
  Cr4 Cr 0.59806 0.09789 0.19565 1.00000
  Ge1 Ge 0.44992 0.44942 0.89919 1.00000
  Ge2 Ge 0.54965 0.55050 0.10081 1.00000
  Ge3 Ge 0.30222 0.80189 0.60388 1.00000
  Ge4 Ge 0.69818 0.19817 0.39613 1.00000
  La1 La 0.85241 0.35229 0.70420 1.00000
  La2 La 0.14764 0.64770 0.29577 1.00000
  La3 La 0.99972 0.99995 1.00000 1.00000
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