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HEAS Data Platform · Materials Science Database

Mg4U4Ni3H22

Alexandria ALEX

Alex-ID: agm006397705 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
Mg4U4Ni3H22
Alex-ID
agm006397705
Elements
4
Sites
33
Space group
P-43m (#215)
Crystal system
cubic
Volume
285.93
ų
Cell a
6.5880
Å
Cell b
6.5880
Å
Cell c
6.5880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4U4Ni3H22
Mg
4.00 · 12.1%
U
4.00 · 12.1%
Ni
3.00 · 9.1%
H
22.00 · 66.7%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.1886
eV/atom
Corrected total energy
-146.3803
eV
Raw total energy
-146.3802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.7719
Total magnetisation
10.6460
μB

Additional Information

Prototype ID

A3B4C4D22_0_spg215

Decomposition

U4H15 U(NiH3)2 Mg2NiH4 UH3

Computed at

2024-10-21 18:40:56.084655

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: agm006397705).

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 agm006397705
data_agm006397705
_cell_length_a     6.58803
_cell_length_b     6.58803
_cell_length_c     6.58803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.93488
_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 0.28702 0.28702 0.71298 1.00000
  Mg2 Mg 0.28702 0.71298 0.28702 1.00000
  Mg3 Mg 0.71298 0.28702 0.28702 1.00000
  Mg4 Mg 0.71298 0.71298 0.71298 1.00000
  U1 U 0.79421 0.79421 0.20579 1.00000
  U2 U 0.79421 0.20579 0.79421 1.00000
  U3 U 0.20579 0.79421 0.79421 1.00000
  U4 U 0.20579 0.20579 0.20579 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.00000 0.75900 1.00000
  H2 H 0.00000 0.24100 0.50000 1.00000
  H3 H 0.24100 0.50000 0.00000 1.00000
  H4 H 0.50000 0.24100 0.00000 1.00000
  H5 H 0.00000 0.50000 0.75900 1.00000
  H6 H 0.24100 0.00000 0.50000 1.00000
  H7 H 0.50000 0.00000 0.24100 1.00000
  H8 H 0.00000 0.75900 0.50000 1.00000
  H9 H 0.50000 0.75900 0.00000 1.00000
  H10 H 0.00000 0.50000 0.24100 1.00000
  H11 H 0.75900 0.50000 0.00000 1.00000
  H12 H 0.75900 0.00000 0.50000 1.00000
  H13 H 0.50000 0.50000 0.75023 1.00000
  H14 H 0.50000 0.24977 0.50000 1.00000
  H15 H 0.24977 0.50000 0.50000 1.00000
  H16 H 0.50000 0.50000 0.24977 1.00000
  H17 H 0.50000 0.75023 0.50000 1.00000
  H18 H 0.75023 0.50000 0.50000 1.00000
  H19 H 0.12098 0.12098 0.87902 1.00000
  H20 H 0.12098 0.87902 0.12098 1.00000
  H21 H 0.87902 0.12098 0.12098 1.00000
  H22 H 0.87902 0.87902 0.87902 1.00000
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