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La2U(CoGe)6

Alexandria ALEX

Alex-ID: agm020375682 · Space group: I4/mmm (#139)

Basic Information

Formula
La2U(CoGe)6
Alex-ID
agm020375682
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
252.58
ų
Cell a
15.2766
Å
Cell b
15.2766
Å
Cell c
15.2766
Å
α angle
164.56
°
β angle
164.56
°
γ angle
21.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2U(CoGe)6
La
2.00 · 13.3%
U
1.00 · 6.7%
Co
6.00 · 40.0%
Ge
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.4939
eV/atom
Corrected total energy
-98.9986
eV
Raw total energy
-98.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
15.6768
Total magnetisation
4.8004
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

U(CoGe)2 La(CoGe)2

Computed at

2025-02-05 14:48:02

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: agm020375682).

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 agm020375682
data_agm020375682
_cell_length_a     15.27661
_cell_length_b     15.27661
_cell_length_c     15.27661
_cell_angle_alpha  164.56222
_cell_angle_beta   164.56222
_cell_angle_gamma  21.89940
_cell_volume       252.57874
_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 0.33641 0.33641 1.00000 1.00000
  La2 La 0.66359 0.66359 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.92146 0.42146 0.50000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Co3 Co 0.57854 0.07854 0.50000 1.00000
  Co4 Co 0.42146 0.92146 0.50000 1.00000
  Co5 Co 0.75000 0.25000 0.50000 1.00000
  Co6 Co 0.07854 0.57854 0.50000 1.00000
  Ge1 Ge 0.45846 0.45846 0.00000 1.00000
  Ge2 Ge 0.78874 0.78874 1.00000 1.00000
  Ge3 Ge 0.11809 0.11809 0.00000 1.00000
  Ge4 Ge 0.88191 0.88191 1.00000 1.00000
  Ge5 Ge 0.21126 0.21126 0.00000 1.00000
  Ge6 Ge 0.54154 0.54154 0.00000 1.00000
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