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La2UGeRu4

Alexandria ALEX

Alex-ID: agm004767201 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
La2UGeRu4
Alex-ID
agm004767201
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
339.86
ų
Cell a
6.0261
Å
Cell b
6.8354
Å
Cell c
9.6733
Å
α angle
82.11
°
β angle
71.85
°
γ angle
63.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2UGeRu4
La
4.00 · 25.0%
U
2.00 · 12.5%
Ge
2.00 · 12.5%
Ru
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2148
eV/atom
Formation energy
-0.2892
eV/atom
Corrected total energy
-130.3555
eV
Raw total energy
-130.3555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
10.8957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

URu3 LaGeRu La2URu3

Computed at

2022-07-14 08:49:10.857474

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: agm004767201).

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 agm004767201
data_agm004767201
_cell_length_a     6.02610
_cell_length_b     6.83540
_cell_length_c     9.67329
_cell_angle_alpha  82.10830
_cell_angle_beta   71.85148
_cell_angle_gamma  63.84504
_cell_volume       339.85930
_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 0.17614 0.00000 0.64771 1.00000
  La2 La 0.82386 1.00000 0.35229 1.00000
  La3 La 0.57386 0.50000 0.85229 1.00000
  La4 La 0.92614 0.50000 0.14771 1.00000
  U1 U 0.25000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.31990 0.73118 0.13225 1.00000
  Ru2 Ru 0.18334 0.26882 0.86775 1.00000
  Ru3 Ru 0.94891 0.73118 0.86775 1.00000
  Ru4 Ru 0.54785 0.26882 0.13225 1.00000
  Ru5 Ru 0.43010 0.76882 0.36775 1.00000
  Ru6 Ru 0.56666 0.23118 0.63225 1.00000
  Ru7 Ru 0.80109 0.76882 0.63225 1.00000
  Ru8 Ru 0.20215 0.23118 0.36775 1.00000
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