Navigation

HEAS Data Platform · Materials Science Database

Y2MgH

Alexandria ALEX

Alex-ID: agm073028092 · Space group: Amm2 (#38)

Basic Information

Formula
Y2MgH
Alex-ID
agm073028092
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
188.52
ų
Cell a
9.2821
Å
Cell b
9.2821
Å
Cell c
5.9508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgH
Y
4.00 · 50.0%
Mg
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.1843
eV/atom
Corrected total energy
-36.9949
eV
Raw total energy
-36.9949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
7.3219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1864_spg2

Decomposition

Y2Mg YMg YH2

Computed at

2024-10-29 01:52:32

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: agm073028092).

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 agm073028092
data_agm073028092
_cell_length_a     9.28206
_cell_length_b     9.28206
_cell_length_c     5.95077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.42584
_cell_volume       188.52216
_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 0.55204 0.44796 0.00000 1.00000
  Y2 Y 0.66652 0.33348 0.50000 1.00000
  Y3 Y 0.33414 0.66586 0.50000 1.00000
  Y4 Y 0.00052 0.99948 0.50000 1.00000
  Mg1 Mg 0.88918 0.11082 0.00000 1.00000
  Mg2 Mg 0.22542 0.77458 0.00000 1.00000
  H1 H 0.55656 0.44344 0.34773 1.00000
  H2 H 0.55656 0.44344 0.65227 1.00000
Get direct link