U(GaRu2)2

Alexandria ALEX

Alex-ID: agm005991218 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

U(GaRu2)2

Alex-ID

agm005991218

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

114.82

Å³

Cell a

4.2697

Cell b

5.3560

Cell c

5.3560

α angle

110.37

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

U(GaRu2)2

4.00 · 57.1%

1.00 · 14.3%

2.00 · 28.6%

Energy & Stability

Energy above hull

0.2235

eV/atom

Formation energy

-0.1757

eV/atom

Corrected total energy

-55.6798

Raw total energy

-55.6798

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0062

DOS at Fermi level

4.6113

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

UGa5Ru6 U2GaRu5 Ru

Computed at

2023-09-21 23:19:16

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: agm005991218).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005991218
data_agm005991218
_cell_length_a     4.26969
_cell_length_b     5.35597
_cell_length_c     5.35597
_cell_angle_alpha  110.36702
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.82476
_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
  Ru1 Ru 0.00000 0.75420 0.75420 1.00000
  Ru2 Ru 0.00000 0.24580 0.24580 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
  Ru4 Ru 0.50000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.76214 0.23786 1.00000
  Ga2 Ga 0.00000 0.23786 0.76214 1.00000

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