MgU2(SiH6)2
Alexandria ALEXAlex-ID: agm078991435 · Space group: P4_2bc (#106)
Basic Information
Formula
MgU2(SiH6)2
Alex-ID
agm078991435
Elements
4
Sites
68
Space group
P4_2bc (#106)
Crystal system
tetragonal
Volume
543.95
ų
Cell a
7.8886
Å
Cell b
7.8885
Å
Cell c
8.7410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgU2(SiH6)2
Mg
4.00 · 5.9%
U
8.00 · 11.8%
Si
8.00 · 11.8%
H
48.00 · 70.6%
Energy & Stability
Energy above hull
0.1990
eV/atom
Formation energy
-0.0756
eV/atom
Corrected total energy
-300.7155
eV
Raw total energy
-300.7155
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
35.8293
Total magnetisation
15.3122
μB
Additional Information
Prototype ID
AB2C2D12_47_spg106
Decomposition
MgUH6 U4H15 SiH20 USi3
Computed at
2025-05-27 15:14:04
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: agm078991435).
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 agm078991435
data_agm078991435
_cell_length_a 7.88860
_cell_length_b 7.88851
_cell_length_c 8.74100
_cell_angle_alpha 90.00436
_cell_angle_beta 90.00121
_cell_angle_gamma 90.00051
_cell_volume 543.94598
_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
Mg1 Mg 0.00024 0.00009 0.78498 1.00000
Mg2 Mg 0.00078 0.00031 0.28495 1.00000
Mg3 Mg 0.49939 0.50030 0.28482 1.00000
Mg4 Mg 0.49969 0.49982 0.78480 1.00000
U1 U 0.23839 0.26091 0.52965 1.00000
U2 U 0.76173 0.73921 0.52974 1.00000
U3 U 0.26100 0.76153 0.02978 1.00000
U4 U 0.73933 0.23820 0.02963 1.00000
U5 U 0.26166 0.76174 0.52961 1.00000
U6 U 0.73826 0.23845 0.52969 1.00000
U7 U 0.23818 0.26153 0.02973 1.00000
U8 U 0.76146 0.73816 0.02960 1.00000
Si1 Si 0.44694 0.13804 0.76849 1.00000
Si2 Si 0.63840 0.94733 0.26844 1.00000
Si3 Si 0.13773 0.55307 0.26874 1.00000
Si4 Si 0.94717 0.36221 0.76879 1.00000
Si5 Si 0.55273 0.86197 0.76850 1.00000
Si6 Si 0.36257 0.05322 0.26906 1.00000
Si7 Si 0.86166 0.44729 0.26828 1.00000
Si8 Si 0.05303 0.63805 0.76868 1.00000
H1 H 0.98670 0.14946 0.61075 1.00000
H2 H 0.01586 0.78733 0.40738 1.00000
H3 H 0.14853 0.01298 0.10956 1.00000
H4 H 0.78772 0.98409 0.90773 1.00000
H5 H 0.01345 0.85044 0.61105 1.00000
H6 H 0.98404 0.21336 0.40741 1.00000
H7 H 0.84969 0.98630 0.11204 1.00000
H8 H 0.21399 0.01594 0.90701 1.00000
H9 H 0.51552 0.71062 0.40826 1.00000
H10 H 0.48661 0.34927 0.61191 1.00000
H11 H 0.28880 0.51548 0.90785 1.00000
H12 H 0.65168 0.48620 0.11327 1.00000
H13 H 0.48447 0.28967 0.40795 1.00000
H14 H 0.51350 0.65121 0.61253 1.00000
H15 H 0.70967 0.48445 0.90844 1.00000
H16 H 0.34983 0.51309 0.11117 1.00000
H17 H 0.14931 0.29713 0.77212 1.00000
H18 H 0.01833 0.76403 0.14831 1.00000
H19 H 0.29693 0.85119 0.27220 1.00000
H20 H 0.76456 0.98193 0.64822 1.00000
H21 H 0.85068 0.70297 0.77202 1.00000
H22 H 0.98189 0.23557 0.14842 1.00000
H23 H 0.70291 0.14979 0.27197 1.00000
H24 H 0.23599 0.01841 0.64850 1.00000
H25 H 0.51821 0.73460 0.14796 1.00000
H26 H 0.64970 0.20203 0.77179 1.00000
H27 H 0.26508 0.51847 0.64804 1.00000
H28 H 0.79818 0.65017 0.27180 1.00000
H29 H 0.48151 0.26488 0.14796 1.00000
H30 H 0.35006 0.79829 0.77191 1.00000
H31 H 0.73468 0.48173 0.64788 1.00000
H32 H 0.20197 0.35054 0.27197 1.00000
H33 H 0.46631 0.11755 0.56149 1.00000
H34 H 0.53377 0.88281 0.56188 1.00000
H35 H 0.11779 0.53342 0.06237 1.00000
H36 H 0.88297 0.46611 0.06110 1.00000
H37 H 0.03381 0.61804 0.56367 1.00000
H38 H 0.96628 0.38209 0.56429 1.00000
H39 H 0.38150 0.03344 0.06482 1.00000
H40 H 0.61757 0.96603 0.06326 1.00000
H41 H 0.79840 0.98667 0.43209 1.00000
H42 H 0.20063 0.01335 0.43353 1.00000
H43 H 0.98682 0.20048 0.93299 1.00000
H44 H 0.01349 0.79824 0.93257 1.00000
H45 H 0.70570 0.48618 0.43065 1.00000
H46 H 0.29487 0.51386 0.43171 1.00000
H47 H 0.51369 0.70492 0.93115 1.00000
H48 H 0.48600 0.29377 0.93110 1.00000
