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U3(MnRu)2

Alexandria ALEX

Alex-ID: agm010035894 · Space group: I2_13 (#199)

Basic Information

Formula
U3(MnRu)2
Alex-ID
agm010035894
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
243.20
ų
Cell a
6.8108
Å
Cell b
6.8108
Å
Cell c
6.8108
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(MnRu)2
U
6.00 · 42.9%
Mn
4.00 · 28.6%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-140.8252
eV
Raw total energy
-140.8252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6999
Total magnetisation
-0.0066
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

U4Ru3 U2Mn2Ru URu2

Computed at

2024-03-29 23:57:26

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: agm010035894).

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 agm010035894
data_agm010035894
_cell_length_a     6.81077
_cell_length_b     6.81077
_cell_length_c     6.81077
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       243.20166
_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 0.75000 0.34651 0.59651 1.00000
  U2 U 0.25000 0.15349 0.90349 1.00000
  U3 U 0.15349 0.90349 0.25000 1.00000
  U4 U 0.34651 0.59651 0.75000 1.00000
  U5 U 0.59651 0.75000 0.34651 1.00000
  U6 U 0.90349 0.25000 0.15349 1.00000
  Mn1 Mn 0.16349 0.50000 0.00000 1.00000
  Mn2 Mn 0.33651 0.33651 0.33651 1.00000
  Mn3 Mn 0.00000 0.16349 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.16349 1.00000
  Ru1 Ru 0.78621 0.78621 0.78621 1.00000
  Ru2 Ru 0.71379 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.71379 0.50000 1.00000
  Ru4 Ru 0.50000 0.00000 0.71379 1.00000
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