U2Si7Ru12
Alexandria ALEXAlex-ID: agm006236709 · Space group: Pnma (#62)
Basic Information
Formula
U2Si7Ru12
Alex-ID
agm006236709
Elements
3
Sites
84
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,196.57
ų
Cell a
4.0100
Å
Cell b
11.2961
Å
Cell c
26.4158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U2Si7Ru12
U
8.00 · 9.5%
Si
28.00 · 33.3%
Ru
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5934
eV/atom
Corrected total energy
-737.2370
eV
Raw total energy
-737.2370
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
34.1828
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B7C12_7_spg62
Decomposition
U2Si7Ru12
Computed at
2024-10-21 03:28:57
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: agm006236709).
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 agm006236709
data_agm006236709
_cell_length_a 4.01000
_cell_length_b 11.29613
_cell_length_c 26.41583
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1196.56965
_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 0.25000 0.79393 0.21204 1.00000
U2 U 0.75000 0.20607 0.78796 1.00000
U3 U 0.75000 0.70607 0.71204 1.00000
U4 U 0.25000 0.29393 0.28796 1.00000
U5 U 0.25000 0.83587 0.43537 1.00000
U6 U 0.75000 0.16413 0.56463 1.00000
U7 U 0.75000 0.66413 0.93537 1.00000
U8 U 0.25000 0.33587 0.06463 1.00000
Si1 Si 0.25000 0.06654 0.13286 1.00000
Si2 Si 0.75000 0.93346 0.86714 1.00000
Si3 Si 0.75000 0.43346 0.63286 1.00000
Si4 Si 0.25000 0.56654 0.36714 1.00000
Si5 Si 0.25000 0.82647 0.79067 1.00000
Si6 Si 0.75000 0.17353 0.20933 1.00000
Si7 Si 0.75000 0.67353 0.29067 1.00000
Si8 Si 0.25000 0.32647 0.70933 1.00000
Si9 Si 0.25000 0.73789 0.63090 1.00000
Si10 Si 0.75000 0.26211 0.36910 1.00000
Si11 Si 0.75000 0.76211 0.13090 1.00000
Si12 Si 0.25000 0.23789 0.86910 1.00000
Si13 Si 0.25000 0.53273 0.56499 1.00000
Si14 Si 0.75000 0.46727 0.43501 1.00000
Si15 Si 0.75000 0.96727 0.06499 1.00000
Si16 Si 0.25000 0.03273 0.93501 1.00000
Si17 Si 0.25000 0.81670 0.99834 1.00000
Si18 Si 0.75000 0.18330 0.00166 1.00000
Si19 Si 0.75000 0.68330 0.49834 1.00000
Si20 Si 0.25000 0.31670 0.50166 1.00000
Si21 Si 0.25000 0.95473 0.56032 1.00000
Si22 Si 0.75000 0.04527 0.43968 1.00000
Si23 Si 0.75000 0.54527 0.06032 1.00000
Si24 Si 0.25000 0.45473 0.93968 1.00000
Si25 Si 0.25000 0.98500 0.31634 1.00000
Si26 Si 0.75000 0.01500 0.68366 1.00000
Si27 Si 0.75000 0.51500 0.81634 1.00000
Si28 Si 0.25000 0.48500 0.18366 1.00000
Ru1 Ru 0.25000 0.53568 0.66548 1.00000
Ru2 Ru 0.75000 0.46432 0.33452 1.00000
Ru3 Ru 0.75000 0.96432 0.16548 1.00000
Ru4 Ru 0.25000 0.03568 0.83452 1.00000
Ru5 Ru 0.25000 0.75211 0.54183 1.00000
Ru6 Ru 0.75000 0.24789 0.45817 1.00000
Ru7 Ru 0.75000 0.74789 0.04183 1.00000
Ru8 Ru 0.25000 0.25211 0.95817 1.00000
Ru9 Ru 0.25000 0.58011 0.86877 1.00000
Ru10 Ru 0.75000 0.41989 0.13123 1.00000
Ru11 Ru 0.75000 0.91989 0.36877 1.00000
Ru12 Ru 0.25000 0.08011 0.63123 1.00000
Ru13 Ru 0.25000 0.59266 0.00674 1.00000
Ru14 Ru 0.75000 0.40734 0.99326 1.00000
Ru15 Ru 0.75000 0.90734 0.50674 1.00000
Ru16 Ru 0.25000 0.09266 0.49326 1.00000
Ru17 Ru 0.25000 0.88078 0.69609 1.00000
Ru18 Ru 0.75000 0.11922 0.30391 1.00000
Ru19 Ru 0.75000 0.61922 0.19609 1.00000
Ru20 Ru 0.25000 0.38078 0.80391 1.00000
Ru21 Ru 0.25000 0.76993 0.32858 1.00000
Ru22 Ru 0.75000 0.23007 0.67142 1.00000
Ru23 Ru 0.75000 0.73007 0.82858 1.00000
Ru24 Ru 0.25000 0.26993 0.17142 1.00000
Ru25 Ru 0.25000 0.55474 0.27023 1.00000
Ru26 Ru 0.75000 0.44526 0.72977 1.00000
Ru27 Ru 0.75000 0.94526 0.77023 1.00000
Ru28 Ru 0.25000 0.05474 0.22977 1.00000
Ru29 Ru 0.25000 0.60823 0.76477 1.00000
Ru30 Ru 0.75000 0.39177 0.23523 1.00000
Ru31 Ru 0.75000 0.89177 0.26477 1.00000
Ru32 Ru 0.25000 0.10823 0.73523 1.00000
Ru33 Ru 0.25000 0.62020 0.11195 1.00000
Ru34 Ru 0.75000 0.37980 0.88805 1.00000
Ru35 Ru 0.75000 0.87980 0.61195 1.00000
Ru36 Ru 0.25000 0.12020 0.38805 1.00000
Ru37 Ru 0.25000 0.06967 0.03234 1.00000
Ru38 Ru 0.75000 0.93033 0.96766 1.00000
Ru39 Ru 0.75000 0.43033 0.53234 1.00000
Ru40 Ru 0.25000 0.56967 0.46766 1.00000
Ru41 Ru 0.25000 0.81943 0.89742 1.00000
Ru42 Ru 0.75000 0.18057 0.10258 1.00000
Ru43 Ru 0.75000 0.68057 0.39742 1.00000
Ru44 Ru 0.25000 0.31943 0.60258 1.00000
Ru45 Ru 0.25000 0.86823 0.09622 1.00000
Ru46 Ru 0.75000 0.13177 0.90378 1.00000
Ru47 Ru 0.75000 0.63177 0.59622 1.00000
Ru48 Ru 0.25000 0.36823 0.40378 1.00000
