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Y2(MgH4)3

Alexandria ALEX

Alex-ID: agm089943733 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Y2(MgH4)3
Alex-ID
agm089943733
Elements
3
Sites
34
Space group
P1 (#1)
Crystal system
triclinic
Volume
338.23
ų
Cell a
8.3540
Å
Cell b
6.5513
Å
Cell c
6.3584
Å
α angle
91.29
°
β angle
99.63
°
γ angle
99.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(MgH4)3
Y
4.00 · 11.8%
Mg
6.00 · 17.6%
H
24.00 · 70.6%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.3620
eV/atom
Corrected total energy
-125.4820
eV
Raw total energy
-125.4820
eV

Electronic Structure

Indirect band gap
1.3744
eV
Direct band gap
1.4484
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C12_167_spg1

Decomposition

YH3 MgH2

Computed at

2025-05-29 14:03:42

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: agm089943733).

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 agm089943733
data_agm089943733
_cell_length_a     8.35402
_cell_length_b     6.55131
_cell_length_c     6.35839
_cell_angle_alpha  91.29192
_cell_angle_beta   99.62905
_cell_angle_gamma  99.21656
_cell_volume       338.22528
_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 0.33035 0.78148 0.83854 1.00000
  Y2 Y 0.32083 0.30819 0.06290 1.00000
  Y3 Y 0.68964 0.75248 0.25500 1.00000
  Y4 Y 0.84433 0.00990 0.78221 1.00000
  Mg1 Mg 0.62885 0.50145 0.77339 1.00000
  Mg2 Mg 0.45047 0.09950 0.51401 1.00000
  Mg3 Mg 0.97894 0.54048 0.61194 1.00000
  Mg4 Mg 0.00171 0.56821 0.07888 1.00000
  Mg5 Mg 0.02289 0.11753 0.30625 1.00000
  Mg6 Mg 0.69044 0.22382 0.19903 1.00000
  H1 H 0.18681 0.75184 0.30978 1.00000
  H2 H 0.45702 0.03343 0.12565 1.00000
  H3 H 0.61623 0.80757 0.90823 1.00000
  H4 H 0.68458 0.02992 0.44930 1.00000
  H5 H 0.97219 0.24368 0.57143 1.00000
  H6 H 0.75200 0.68255 0.60977 1.00000
  H7 H 0.85166 0.51404 0.31332 1.00000
  H8 H 0.07487 0.11909 0.99433 1.00000
  H9 H 0.86071 0.40672 0.84980 1.00000
  H10 H 0.16515 0.50898 0.89248 1.00000
  H11 H 0.39973 0.48442 0.75568 1.00000
  H12 H 0.52345 0.35110 0.36547 1.00000
  H13 H 0.13295 0.39948 0.23991 1.00000
  H14 H 0.17627 0.65967 0.54818 1.00000
  H15 H 0.04746 0.78636 0.83069 1.00000
  H16 H 0.87381 0.79399 0.06138 1.00000
  H17 H 0.62498 0.19942 0.74657 1.00000
  H18 H 0.41609 0.63676 0.13328 1.00000
  H19 H 0.18383 0.81318 0.20548 1.00000
  H20 H 0.60633 0.44376 0.05912 1.00000
  H21 H 0.44004 0.81959 0.56147 1.00000
  H22 H 0.25406 0.12857 0.33128 1.00000
  H23 H 0.31408 0.10239 0.76206 1.00000
  H24 H 0.92725 0.88043 0.45319 1.00000
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