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HEAS Data Platform · Materials Science Database

Mg3U2H9

Alexandria ALEX

Alex-ID: agm006201302 · Space group: C2/m (#12)

Basic Information

Formula
Mg3U2H9
Alex-ID
agm006201302
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.82
ų
Cell a
6.0489
Å
Cell b
6.0487
Å
Cell c
6.6547
Å
α angle
55.69
°
β angle
124.31
°
γ angle
132.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3U2H9
U
2.00 · 14.3%
Mg
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.1518
eV/atom
Corrected total energy
-58.6426
eV
Raw total energy
-58.6426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.2738
Total magnetisation
5.1654
μB

Additional Information

Prototype ID

A2B3C9_427_spg166

Decomposition

UH3 Mg MgH2

Computed at

2024-02-02 02:39:44

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: agm006201302).

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 agm006201302
data_agm006201302
_cell_length_a     6.04895
_cell_length_b     6.04866
_cell_length_c     6.65473
_cell_angle_alpha  55.68550
_cell_angle_beta   124.31403
_cell_angle_gamma  132.29438
_cell_volume       141.82284
_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 0.20381 0.79619 0.65676 1.00000
  U2 U 0.79619 0.20381 0.34324 1.00000
  Mg1 Mg 0.46347 0.53642 0.26079 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.53653 0.46358 0.73921 1.00000
  H1 H 0.89865 0.62826 0.32925 1.00000
  H2 H 0.97623 0.02434 0.30339 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.02377 0.97566 0.69661 1.00000
  H5 H 0.62822 0.89871 0.67073 1.00000
  H6 H 0.37178 0.10129 0.32927 1.00000
  H7 H 0.10135 0.37174 0.67075 1.00000
  H8 H 0.00000 0.50000 1.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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