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UMn(GaRu2)2

Alexandria ALEX

Alex-ID: agm040060106 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
UMn(GaRu2)2
Alex-ID
agm040060106
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.59
ų
Cell a
7.5819
Å
Cell b
7.5819
Å
Cell c
7.5819
Å
α angle
34.02
°
β angle
34.02
°
γ angle
34.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn(GaRu2)2
U
1.00 · 12.5%
Mn
1.00 · 12.5%
Ga
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.3404
eV/atom
Corrected total energy
-66.3432
eV
Raw total energy
-66.3432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.1574
Total magnetisation
3.4662
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

UGa5Ru6 MnGaRu2 U2GaRu5 Mn

Computed at

2024-10-27 04:06:05.017094

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: agm040060106).

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 agm040060106
data_agm040060106
_cell_length_a     7.58190
_cell_length_b     7.58190
_cell_length_c     7.58190
_cell_angle_alpha  34.01696
_cell_angle_beta   34.01696
_cell_angle_gamma  34.01696
_cell_volume       121.59413
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.75518 0.75518 0.75518 1.00000
  Ga2 Ga 0.24482 0.24482 0.24482 1.00000
  Ru1 Ru 0.37833 0.37833 0.37833 1.00000
  Ru2 Ru 0.87519 0.87519 0.87519 1.00000
  Ru3 Ru 0.12481 0.12481 0.12481 1.00000
  Ru4 Ru 0.62167 0.62167 0.62167 1.00000
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