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Mg2Fe2Si2H

Alexandria ALEX

Alex-ID: agm006567504 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Mg2Fe2Si2H
Alex-ID
agm006567504
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.59
ų
Cell a
6.8263
Å
Cell b
6.8263
Å
Cell c
6.8263
Å
α angle
147.68
°
β angle
147.68
°
γ angle
46.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe2Si2H
Mg
2.00 · 28.6%
Fe
2.00 · 28.6%
Si
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.2296
eV/atom
Corrected total energy
-35.8077
eV
Raw total energy
-35.8077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
3.3383
Total magnetisation
1.3138
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Mg2FeH6 Mg2Si Mg FeSi

Computed at

2024-03-01 18:20:53.213125

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: agm006567504).

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 agm006567504
data_agm006567504
_cell_length_a     6.82628
_cell_length_b     6.82628
_cell_length_c     6.82628
_cell_angle_alpha  147.68217
_cell_angle_beta   147.68217
_cell_angle_gamma  46.35476
_cell_volume       90.59411
_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 0.16893 0.16893 0.00000 1.00000
  Mg2 Mg 0.83107 0.83107 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.39071 0.39071 0.00000 1.00000
  Si2 Si 0.60929 0.60929 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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