Navigation

HEAS Data Platform · Materials Science Database

Y(Mg2H)4

Alexandria ALEX

Alex-ID: agm098313258 · Space group: P1 (#1)

Basic Information

Formula
Y(Mg2H)4
Alex-ID
agm098313258
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
226.97
ų
Cell a
3.2625
Å
Cell b
9.1251
Å
Cell c
8.8687
Å
α angle
120.72
°
β angle
89.99
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Mg2H)4
Y
1.00 · 7.7%
Mg
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.0638
eV/atom
Corrected total energy
-33.0080
eV
Raw total energy
-33.0080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

YH3 MgH2 Mg

Computed at

2025-04-29 17:11:26

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: agm098313258).

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 agm098313258
data_agm098313258
_cell_length_a     3.26252
_cell_length_b     9.12510
_cell_length_c     8.86866
_cell_angle_alpha  120.72252
_cell_angle_beta   89.99288
_cell_angle_gamma  89.86490
_cell_volume       226.97052
_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
  Y1 Y 0.27074 0.99198 0.01625 1.00000
  Mg1 Mg 0.77867 0.00049 0.34528 1.00000
  Mg2 Mg 0.25404 0.36135 0.01059 1.00000
  Mg3 Mg 0.27474 0.31534 0.62881 1.00000
  Mg4 Mg 0.78039 0.68233 0.67133 1.00000
  Mg5 Mg 0.76432 0.34417 0.31023 1.00000
  Mg6 Mg 0.27767 0.69194 0.36728 1.00000
  Mg7 Mg 0.75734 0.65433 0.01035 1.00000
  Mg8 Mg 0.76375 0.04749 0.71923 1.00000
  H1 H 0.77009 0.12601 0.99596 1.00000
  H2 H 0.26095 0.49623 0.87837 1.00000
  H3 H 0.77292 0.42723 0.58553 1.00000
  H4 H 0.77437 0.86111 0.46078 1.00000
Get direct link